Structure database (LMSD)

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LM IDLMST05010004
Common Name3α-androstanediol glucuronide
Systematic NameAndrostane-3α,17β-diol 3-D-glucuronide
Synonyms-
Exact Mass
468.2723 (neutral)    Calculate m/z:
FormulaC25H40O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID16186349
KEGG IDC03033
HMDB IDHMDB10339
InChIKeyGYNWSIBKBBWJJW-JMFXFZRYSA-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-/m0/s1
SMILESC1[C@@H](O[C@H]2[C@H](C(O)[C@H](O)C(C(=O)O)O2)O)C[C@]2([H])CC[C@@]3([H])[C@]4([H
])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
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