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Product Overview

Product Code

TRC-S211505

CAS Number

203737-06-8

Product Format

Neat

Molecular Formula

C33 H52 O9

Molecular Weight

592.761

Product Categories

TRC

Documentation

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Product Information

Chemical Data

Analyte Name

Secalciferol 3-Glucuronide

CAS Number

203737-06-8

Molecular Formula

C33 H52 O9

Molecular Weight

592.761

Accurate Mass

592.361

SMILES

C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(=O)O)\CCC[C@]12C

InChI

InChI=1S/C33H52O9/c1-18-8-12-22(41-31-28(37)26(35)27(36)29(42-31)30(38)39)17-21(18)11-10-20-7-6-16-33(5)23(13-14-24(20)33)19(2)9-15-25(34)32(3,4)40/h10-11,19,22-29,31,34-37,40H,1,6-9,12-17H2,2-5H3,(H,38,39)/b20-10+,21-11-/t19-,22+,23-,24+,25-,26?,27+,28?,29+,31-,33-/m1/s1

IUPAC

(2S,3S,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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