Structure database (LMSD)

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LM IDLMST05010036
Common Name-
Systematic Name17-hydroxyandrostane-3-glucuronide
Synonyms-
Exact Mass
484.2672 (neutral)    Calculate m/z:
FormulaC25H40O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:0;O3;GlcA
PubChem CID118701010
HMDB IDHMDB10359
InChIKeyOGXFAGFSKKOOPU-MHOXWPRQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-21,23,26-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
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SMILES
O([C@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)C[C@H](O)[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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
455.73Topological Polar
Surface Area
158.98Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP2.93Molar
Refractivity
122.41