Structure database (LMSD)

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LM IDLMST05010058
Common Name17-β-estradiol-3-glucuronide
Systematic Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-
methyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadeca-2,4,6-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 CID13783824
KEGG IDC03033
HMDB IDHMDB0006224
InChIKeyMUOHJTRCBBDUOW-BFXFFQJBSA-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+/m1/s1
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SMILES
C1(OC2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](O)CC3)CC2
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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