Structure database (LMSD)

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LM IDLMST05010065
Common NameEstriol-3-glucuronide
Systematic Name(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-
methyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,
4,5-trihydroxyoxane-2-carboxylic acid
Synonyms-
Exact Mass
464.2046 (neutral)    Calculate m/z:
FormulaC24H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 18:3;O3;GlcA
PubChem CID160638
KEGG IDC03033
HMDB IDHMDB0010335
InChIKeyUZKIAJMSMKLBQE-WTSDUJKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
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SMILES
O[C@H]1[C@@H](CC2C3CCC4C=C(C=CC=4C3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
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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