Structure database (LMSD)

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LM IDLMST05010040
Common Name4-Hydroxyandrostenedione glucuronide
Systematic Name-
Synonyms-
Exact Mass
478.2203 (neutral)    Calculate m/z:
FormulaC25H34O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263364
HMDB IDHMDB10315
InChIKeyJIKFCHILHFFTSH-YALXHDRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)
14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,
1-2H3,(H,31,32)/t11-,12-,13-,17-,18-,19+,21-,23+,24+,25-/m0/s1
SMILES[C@]12(CCC3=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)C(=O)CC[C@]3(C)[C
@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
447.81Topological Polar
Surface Area
152.66Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP2.76Molar
Refractivity
118.62