LIPID MAPS

Structure Database (LMSD)

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Common Name

(23S)-23,25-dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)

Systematic Name

(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronide

Synonyms

(23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)

LM ID

LMST05010020

Formula

C₃₃H₅₀O₁₀

Exact Mass

Calculate m/z

606.3404

Sum Composition

ST 27:3;O4;GlcA

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Canis lupus familiaris (#9615)

Mammalia (#40674)

In vivo metabolism of 24R,25-dihydroxyvitamin D3: structure of its major bile metabolite.,
Biochim Biophys Acta, 1997

Pubmed ID: 9219897

String Representations

InChiKey (Click to copy)

USYNZBLVOOXNSN-SFVRNRCFSA-N

InChi (Click to copy)

InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31-,33-/m1/s1

SMILES (Click to copy)

C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(=O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1