Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
606.3404
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

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

References

Reference
In vivo metabolism of 24R,25-dihydroxyvitamin D3: structure of its major bile metabolite.
Biochim Biophys Acta, 1997
DOI: 10.1016/s0005-2760(97)00026-x
PMID: 9219897

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

Other Databases

KEGG ID
HMDB ID
LIPIDBANK ID
VVD0621
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 604.72
Topological Polar Surface Area 176.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 5.09
Molar Refractivity 161.71

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Created at
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Updated at
23rd Nov 2021