Structure database (LMSD)

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LM IDLMST05010019
Common Name16α,17β-Estriol 17-(β-D-glucuronide)
Systematic Nameestra-1,3,5(10)-triene-3,16α,17β-triol 17-D-glucuronide
Synonyms-
Exact Mass
464.2046 (neutral)    Calculate m/z:
FormulaC24H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443133
KEGG IDC11346
HMDB IDHMDB10354
InChIKeyCZGFLAQOJPXVRV-FLVROIOLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(2
4)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1
H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
SMILES[C@H]1([C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]1[C@]2(C)[C@]([H])([C@@]3([H])[C@]([H
])(CC2)C2C(CC3)=CC(O)=CC=2)C[C@H]1O)C(O)=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
419.61Topological Polar
Surface Area
158.98Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP2.50Molar
Refractivity
116.89