Structure database (LMSD)

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LM IDLMST05010072
Common Name4-methoxy-17β-estradiol 3-O-(β-D-glucuronide)
Systematic Name4-methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms-
Exact Mass
478.2203 (neutral)    Calculate m/z:
FormulaC25H34O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:3;O3;GlcA
PubChem CID129011103
CHEBI ID137966
InChIKeyKBFMKDGMUPKRND-UTXOSXIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1
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SMILES
[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C(OC)=C(C=CC2=1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
436.91Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.90Molar
Refractivity
121.64