Structure database (LMSD)

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LM IDLMST05010006
Common Name17α-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide
Systematic Name17-(N-Acetyl-D-glucosaminyl)-estra-1,3,5(10)-triene-3,17α-diol 3-D-glucuronide
Synonyms-
Exact Mass
651.2891 (neutral)    Calculate m/z:
FormulaC32H45NO13
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID440489
KEGG IDC04806
InChIKeyBHYDXVJSMVVTCR-NQRZIZCBSA-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
SMILESC12CC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)C1(C)CCC1C3C=CC(O[
C@H]4[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O4)O)=CC=3CCC21
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