Structure database (LMSD)

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LM IDLMST05010039
Common Name3-α-androstanediol glucuronide
Systematic Name-
Synonyms-
Exact Mass
468.2723 (neutral)    Calculate m/z:
FormulaC25H40O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263363
HMDB IDHMDB10339
InChIKeyGYNWSIBKBBWJJW-PAXPDMBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(2
4)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,
31)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES[C@]12(CC[C@]3([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC[C@
]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
446.94Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP3.67Molar
Refractivity
120.51