Structure database (LMSD)

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LM IDLMST05010027
Common Name17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
Systematic Name17α-(2-acetamido-2-deoxy-β-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl β-
D-glucopyranosiduronic acid
Synonyms17α-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside; 17α-(N-acetyl-D-
glucosaminyl)-estradiol 3-D-glucuronoside; 17α-(N-acetyl-D-glucosaminyl)
estradiol 3-glucuronide
Exact Mass
651.2891 (neutral)    Calculate m/z:
FormulaC32H45NO13
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID5460168
KEGG IDC04806
CHEBI ID16129
InChIKeyBHYDXVJSMVVTCR-YWXAGLIRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18
-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)2
9(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17
-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1
SMILES[C@]12([H])[C@]3([C@@](C)([C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O
)CC3)CC[C@]1([H])C1=C(C=C(C=C1)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)CC
2)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings6Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
589.17Topological Polar
Surface Area
228.84Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP2.58Molar
Refractivity
162.36