Structure database (LMSD)

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LM IDLMST05010057
Common Name17-α-estradiol-3-glucuronide
Systematic Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-
methyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadeca-2(7),3,5-trien-5-
yl]oxy}oxane-2-carboxylic acid
Synonyms-
Exact Mass
448.2097 (neutral)    Calculate m/z:
FormulaC24H32O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 18:3;O2;GlcA
PubChem CID66651
KEGG IDC03033
HMDB IDHMDB0010322
InChIKeyMUOHJTRCBBDUOW-RNFKDHMMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1
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SMILES
O[C@H]1CCC2C3CCC4C=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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
410.82Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP2.89Molar
Refractivity
115.08