Structure database (LMSD)

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LM IDLMST05010008
Common Name16α,17β-Estriol 16-(β-D-glucuronide)
Systematic Nameestra-1,3,5(10)-triene-3,16α,17β-triol 16-D-glucuronide
Synonyms-
Exact Mass
464.2046 (neutral)    Calculate m/z:
FormulaC24H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID122281
KEGG IDC05504
HMDB IDHMDB0006766
InChIKeyFQYGGFDZJFIDPU-JRSYHJKYSA-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(21(24)2
9)32-23-19(28)17(26)18(27)20(33-23)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@@]12([H])C[C@H]([C@H](O)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H])O[C@H
]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
MS SpectraView MoNA MS spectra     
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