Structure database (LMSD)

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LM IDLMST05010017
Common Name16α,17β-Estriol 3-(β-D-glucuronide)
Systematic Nameestra-1,3,5(10)-triene-3,16α,17β-triol 3-D-glucuronide
Synonyms-
Exact Mass
464.2046 (neutral)    Calculate m/z:
FormulaC24H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443103
KEGG IDC11288
HMDB IDHMDB10335
InChIKeyUZKIAJMSMKLBQE-JRSYHJKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)
31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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
SMILESO(C1C=C2CC[C@@]3([H])[C@@]4([H])[C@]([C@@H](O)[C@H](O)C4)(C)CC[C@]3([H])C2=CC=1)
[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O1)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
 logP2.15Molar
Refractivity
116.98