Infant/Adult Nutritional Formula I (milk-based)
Product Code
NIST-1849B
CAS Number
78 AnalytesProduct Format
Matrix Material
Product Categories
National Institute of Science and Technology (NIST), Beverage Reference Materials
Product Information
Analyte Data
Analyte Name
Concentration
CAS Number
Molecular Structure
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Vitamin A acetate (Retinol acetate)
7.1 mg/kg
Vitamin A palmitate (Retinol palmitate)
7.803 mg/kg
Vitamin E acetate (DL-alpha-Tocopherol acetate)
147 mg/kg
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CAS Number
Alternate CAS Number
Unlabelled CAS Number
Molecular Formula
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Molecular Weight
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Accurate Mass
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Melting Point
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Appearance/Form
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SMILES
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InChI
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IUPAC
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5'-Adenylic Acid
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C10 H14 N5 O7 P
Molecular Weight
347.22
Accurate Mass
347.0631
SMILES
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
IUPAC
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Alpha-Tocopherol (free)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Alpha-Tocopherol (total)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Ash
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Beta Tocopherol
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C28 H48 O2
Molecular Weight
416.68
Accurate Mass
416.3654
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
IUPAC
(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
beta-Carotene
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C40 H56
Molecular Weight
536.87
Accurate Mass
536.4382
SMILES
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
IUPAC
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Biotin
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C10 H16 N2 O3 S
Molecular Weight
244.31
Accurate Mass
244.0882
SMILES
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
IUPAC
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Calcium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Ca
Molecular Weight
40.078
Accurate Mass
39.963
SMILES
[Ca]
InChI
InChI=1S/Ca
IUPAC
calcium
Calories
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Carbohydrate
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Chlorine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Cl2
Molecular Weight
70.91
Accurate Mass
69.9377
SMILES
ClCl
InChI
InChI=1S/Cl2/c1-2
IUPAC
molecular chlorine
Cholesterol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C27 H46 O
Molecular Weight
386.65
Accurate Mass
386.3549
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
IUPAC
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Chromium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Cr
Molecular Weight
52.00
Accurate Mass
51.941
SMILES
[Cr]
InChI
InChI=1S/Cr
IUPAC
Chromium
Colecalciferol
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C27 H44 O
Molecular Weight
384.64
Accurate Mass
384.3392
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
IUPAC
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Copper
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Cu
Molecular Weight
63.55
Accurate Mass
62.9296
SMILES
[Cu]
InChI
InChI=1S/Cu
IUPAC
copper
Cyanocobalamin
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C63 H88 Co N14 O14 P
Molecular Weight
1355.37
Accurate Mass
1354.5674
SMILES
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)[C@H]3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co+]468(C#N)N%10=CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)([O-])O1)[C@H]%11O)c%12cc(C)c(C)cc%10%12)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N
InChI
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
IUPAC
Cyanocobalamin
Cytidine-5'-monophosphate
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H14 N3 O8 P
Molecular Weight
323.20
Accurate Mass
323.0519
SMILES
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
IUPAC
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
D-Pantothenic acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H17 N O5
Molecular Weight
219.24
Accurate Mass
219.1107
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
InChI
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
IUPAC
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Delta Tocopherol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C27 H46 O2
Molecular Weight
402.65
Accurate Mass
402.3498
SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)cc(C)c2O1
InChI
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3
IUPAC
2,8-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
DL-Alanine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C3 H7 N O2
Molecular Weight
89.09
Accurate Mass
89.0477
SMILES
CC(N)C(=O)O
InChI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
IUPAC
2-aminopropanoic acid
DL-Arginine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H14 N4 O2
Molecular Weight
174.20
Accurate Mass
174.1117
SMILES
NC(CCCNC(=N)N)C(=O)O
InChI
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
IUPAC
2-amino-5-carbamimidamidopentanoic acid
DL-Aspartic acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C4 H7 N O4
Molecular Weight
133.10
Accurate Mass
133.0375
SMILES
NC(CC(=O)O)C(=O)O
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
IUPAC
2-aminobutanedioic acid
DL-Cystine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6H12N2O4S2
Molecular Weight
240.3
Accurate Mass
-
SMILES
NC(CSSCC(N)C(=O)O)C(=O)O
DL-Glutamic acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C5 H9 N O4
Molecular Weight
147.13
Accurate Mass
147.0532
SMILES
NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
IUPAC
2-aminopentanedioic acid
DL-Histidine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H9 N3 O2
Molecular Weight
155.15
Accurate Mass
155.0695
SMILES
NC(Cc1c[nH]cn1)C(=O)O
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
IUPAC
2-amino-3-(1H-imidazol-4-yl)propanoic acid
DL-Isoleucine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H13 N O2
Molecular Weight
131.17
Accurate Mass
131.0946
SMILES
CC[C@H](C)[C@H](N)C(=O)O
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
IUPAC
(2S,3S)-2-amino-3-methylpentanoic acid
DL-Leucine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H13 N O2
Molecular Weight
131.17
Accurate Mass
131.0946
SMILES
CC(C)CC(N)C(=O)O
InChI
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
IUPAC
2-amino-4-methylpentanoic acid
DL-Lysine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H14 N2 O2
Molecular Weight
146.19
Accurate Mass
146.1055
SMILES
NCCCCC(N)C(=O)O
InChI
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
IUPAC
2,6-diaminohexanoic acid
DL-Phenylalanine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H11 N O2
Molecular Weight
165.19
Accurate Mass
165.079
SMILES
NC(Cc1ccccc1)C(=O)O
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
IUPAC
2-amino-3-phenylpropanoic acid
DL-Proline
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C5 H9 N O2
Molecular Weight
115.13
Accurate Mass
115.0633
SMILES
OC(=O)C1CCCN1
InChI
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
IUPAC
pyrrolidine-2-carboxylic acid
DL-Serine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C3 H7 N O3
Molecular Weight
105.09
Accurate Mass
105.0426
SMILES
NC(CO)C(=O)O
InChI
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
IUPAC
2-amino-3-hydroxypropanoic acid
DL-Threonine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C4 H9 N O3
Molecular Weight
119.12
Accurate Mass
119.0582
SMILES
C[C@H](O)[C@@H](N)C(=O)O
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
IUPAC
(2R,3S)-2-amino-3-hydroxybutanoic acid
DL-Tryptophan
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11 H12 N2 O2
Molecular Weight
204.23
Accurate Mass
204.0899
SMILES
NC(Cc1c[nH]c2ccccc12)C(=O)O
InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
IUPAC
2-amino-3-(1H-indol-3-yl)propanoic acid
DL-Tyrosine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H11 N O3
Molecular Weight
181.19
Accurate Mass
181.0739
SMILES
NC(Cc1ccc(O)cc1)C(=O)O
InChI
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
IUPAC
2-amino-3-(4-hydroxyphenyl)propanoic acid
DL-Valine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C5 H11 N O2
Molecular Weight
117.15
Accurate Mass
117.079
SMILES
CC(C)C(N)C(=O)O
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
IUPAC
2-amino-3-methylbutanoic acid
Ergocalciferol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C28 H44 O
Molecular Weight
396.65
Accurate Mass
396.3392
SMILES
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
IUPAC
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Fat
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Fluoride
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
F-
Molecular Weight
19.00
Accurate Mass
19
SMILES
[F-]
IUPAC
Fluoride
Folic Acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C19 H19 N7 O6
Molecular Weight
441.40
Accurate Mass
441.1397
SMILES
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2N1
InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
IUPAC
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Galactooligosaccharides
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Gamma Tocopherol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C28 H48 O2
Molecular Weight
416.68
Accurate Mass
416.3654
SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3
IUPAC
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
Glucose
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Glycine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C2 H5 N O2
Molecular Weight
75.07
Accurate Mass
75.032
SMILES
NCC(=O)O
InChI
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
IUPAC
2-aminoacetic acid
Guanosine-5'-monophosphate
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C10 H14 N5 O8 P
Molecular Weight
363.22
Accurate Mass
363.058
SMILES
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C(=O)N1
InChI
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
IUPAC
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Iodine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
I2
Molecular Weight
253.81
Accurate Mass
253.8089
SMILES
II
InChI
InChI=1S/I2/c1-2
IUPAC
molecular iodine
Iron
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Fe
Molecular Weight
55.84
Accurate Mass
55.9349
SMILES
[Fe]
InChI
InChI=1S/Fe
IUPAC
iron
L-Ascorbic Acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H8 O6
Molecular Weight
176.12
Accurate Mass
176.0321
SMILES
OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
InChI
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
IUPAC
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
Lactose
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H22 O11
Molecular Weight
342.30
Accurate Mass
342.1162
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
IUPAC
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6RS)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
Lutein
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C40 H56 O2
Molecular Weight
568.87
Accurate Mass
568.428
SMILES
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
IUPAC
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Lycopene
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C40 H56
Molecular Weight
536.87
Accurate Mass
536.4382
SMILES
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C
InChI
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
IUPAC
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Magnesium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Mg
Molecular Weight
24.30
Accurate Mass
23.985
SMILES
[Mg]
InChI
InChI=1S/Mg
IUPAC
magnesium
Manganese
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Mn
Molecular Weight
54.94
Accurate Mass
54.938
SMILES
[Mn]
InChI
InChI=1S/Mn
IUPAC
Manganese
Methionine (Free)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Methionine (Total)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Molybdenum
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Mo
Molecular Weight
95.95
Accurate Mass
-
SMILES
[Mo]
InChI
InChI=1S/Mo
IUPAC
Molybdenum
myo-Inositol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H12 O6
Molecular Weight
180.16
Accurate Mass
180.0634
SMILES
O[C@@H]1[C@H]([C@H]([C@H]([C@@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
IUPAC
cyclohexane-1,2,3,4,5,6-hexol
Nicotinamide (Vitamin B3)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C6 H6 N2 O
Molecular Weight
122.12
Accurate Mass
122.048
SMILES
NC(=O)c1cccnc1
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
IUPAC
pyridine-3-carboxamide
Phosphorus
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
P
Molecular Weight
30.97
Accurate Mass
30.9738
SMILES
[P]
InChI
InChI=1S/P
IUPAC
phosphorus
Potassium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
K
Molecular Weight
39.10
Accurate Mass
38.9637
SMILES
[K]
InChI
InChI=1S/K.H
IUPAC
potassium
Protein
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Selenium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Se
Molecular Weight
78.96
Accurate Mass
79.9165
SMILES
[Se]
InChI
InChI=1S/Se
IUPAC
selenium
Sodium
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Na
Molecular Weight
22.99
Accurate Mass
22.9898
SMILES
[Na]
InChI
InChI=1S/Na
IUPAC
sodium
Solids
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Taurine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C2 H7 N O3 S
Molecular Weight
125.15
Accurate Mass
125.0147
SMILES
NCCS(=O)(=O)O
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
IUPAC
2-aminoethanesulfonic acid
Thiamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H17 N4 O S . Cl
Molecular Weight
300.8076
Accurate Mass
300.0812
SMILES
[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChI
/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)
IUPAC
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
Total Carnitine
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Total Choline
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Total Nucleotide Equivalents
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Total sugars
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Uridine 5'-Monophosphate
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C9H13N2O9P
Molecular Weight
324.18
Accurate Mass
324.04
SMILES
O[C@H]1[C@@H](O)[C@H](N(C=C2)C(NC2=O)=O)O[C@@H]1COP(O)(O)=O
InChI
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
IUPAC
((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
Vitamin A (as retinol)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C20 H30 O
Molecular Weight
286.45
Accurate Mass
286.2297
SMILES
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
InChI
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
IUPAC
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
Vitamin A acetate (Retinol acetate)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C22 H32 O2
Molecular Weight
328.49
Accurate Mass
328.2402
SMILES
CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
InChI
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
IUPAC
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
Vitamin A palmitate (Retinol palmitate)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C36 H60 O2
Molecular Weight
524.86
Accurate Mass
524.4593
SMILES
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
InChI
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
IUPAC
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
Vitamin B2 (Riboflavin)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H20 N4 O6
Molecular Weight
376.36
Accurate Mass
376.1383
SMILES
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChI
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
IUPAC
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Vitamin B6 (Pyridoxine)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C8 H11 N O3
Molecular Weight
169.18
Accurate Mass
169.0739
SMILES
Cc1ncc(CO)c(CO)c1O
InChI
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
IUPAC
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Vitamin E acetate (DL-alpha-Tocopherol acetate)
CAS Number
Alternate CAS Number
Alternate: 7695-91-2; Deleted: 54-22-8; 133-80-2; 14017-18-7; 18920-61-1
Unlabelled CAS Number
-
Molecular Formula
C31 H52 O3
Molecular Weight
472.74
Accurate Mass
472.3916
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1
InChI
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
IUPAC
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
Vitamin K1 (cis and trans)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C31 H46 O2
Molecular Weight
450.70
Accurate Mass
450.3498
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C
InChI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/t23-,24-/m1/s1
IUPAC
2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Zinc
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
Zn
Molecular Weight
65.41
Accurate Mass
63.9291
SMILES
[Zn]
InChI
InChI=1S/Zn
IUPAC
zinc
Product Data
Storage Temperature
-30°C
Shipping Temperature
Dry ice
Country of Origin
UNITED STATES
Product Format
Matrix Material
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