Structure database (LMSD)

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LM IDLMST05010045
Common NameDehydroepiandrosterone 3-glucuronide
Systematic Name-
Synonyms-
Exact Mass
464.2410 (neutral)    Calculate m/z:
FormulaC25H36O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID470824
HMDB IDHMDB0010348
InChIKeyGLONBVCUAVPJFV-PCDHEYSGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H36O8/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/h3,13-16,18-21,23,27-29H,4-11H2,1-2H
3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILESO([C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@
H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
441.66Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.51Molar
Refractivity
118.97