Dinophysistoxin-2 (sodium salt) solution in methanol

Analyte Name

Dinophysistoxin-2 sodium salt

Molecular Formula

C44 H67 O13 . Na

Molecular Weight

826.98

Concentration

2.54 µg/g

Accurate Mass

826.4479

SMILES

[Na+].C[C@@H](C[C@H](O)[C@H]1OC2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)[O-])CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)C6CCC[C@@]7(OCCC[C@H]7C)O6

InChI

InChI=1S/C44H68O13.Na/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43;/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49);/q;+1/p-1/b12-11+;/t26-,27+,28-,30+,31+,32+,33?,34?,35+,36-,37-,38+,39-,41-,42-,43-,44-;/m1./s1

IUPAC

sodium (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,4aS,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoate

Alternate CAS Number

Free acid: 139933-46-3

Storage Temperature

-80°C

Shipping Temperature

Dry ice

Country of Origin

SPAIN

Tariff Code

38220000

Matrix

Methanol