Structure database (LMSD)

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LM IDLMST05010020
Common Name(23S)-23,25-dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-
dihydroxy-24-oxocholecalciferol 23-(β-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-
Exact Mass
606.3404 (neutral)    Calculate m/z:
FormulaC33H50O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
LIPIDBANK IDVVD0621
PubChem CID9547634
KEGG IDC03033
HMDB IDHMDB0010361
InChIKeyUSYNZBLVOOXNSN-ARRWHRBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C[C@H](OC4[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
604.72Topological Polar
Surface Area
176.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP5.09Molar
Refractivity
161.71