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Isobetanin

Product Code

TRC-I778870-1MG

CAS Number

15121-53-6

Product Format

Neat

Molecular Formula

C24 H26 N2 O13

Molecular Weight

550.469

Product Categories

TRC

Price and availability

48-hour USA dispatch time
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Product Information

Chemical Data

Analyte Name

Isobetanin

CAS Number

15121-53-6

Molecular Formula

C24 H26 N2 O13

Molecular Weight

550.469

Accurate Mass

550.143

SMILES

OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(\C=C\C4=CC(=N[C@H](C4)C(=O)O)C(=O)O)c3cc2O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14+,17-,18-,19+,20-,24-/m1/s1

IUPAC

(2R)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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