Structure database (LMSD)

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LM IDLMST05010047
Common NameEstriol 3-sulfate 16-glucuronide
Systematic Name-
Synonyms-
Exact Mass
544.1615 (neutral)    Calculate m/z:
FormulaC24H32O12S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263369
HMDB IDHMDB10356
InChIKeyATNWFRGUDKUYOG-JRSYHJKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(2
4)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H
,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,
24+/m1/s1
SMILES[C@]12(CCC3C=C(OS(O)(=O)=O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@H](O[C@H]3[C@H
](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
464.49Topological Polar
Surface Area
202.35Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
12
 logP3.23Molar
Refractivity
127.31