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CHEBI:73194 - 17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronate

ChEBI IDCHEBI:73194
ChEBI Name17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronate
Stars
ASCII Name17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate
DefinitionA carbohydrate acid derivative anion that is the conjugate base of 17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified15 April 2013
SubmitterKAX
DownloadsMolfile
FormulaC32H44NO13
Net Charge-1
Average Mass650.698
Monoisotopic Mass650.28181
SMILES[H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]1([H])CC[C@]1(C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)CC[C@@]21[H]
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)29(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)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1
InChIKeyBHYDXVJSMVVTCR-JHZMAZKOSA-M
ChEBI Ontology
Outgoing Relation(s)
17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:73194) is a carbohydrate acid derivative anion (CHEBI:63551)
17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:73194) is conjugate base of 17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucuronoside (CHEBI:73201)
Incoming Relation(s)
17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucuronoside (CHEBI:73201) is conjugate acid of 17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:73194)
IUPAC Name 
(17α)-17-[(2-acetamido-2-deoxy-α-D-glucopyranosyl)oxy]estra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
UniProt Name  Source
17α-(N-acetyl-α-D-glucosaminyl)estradiol 3-glucosiduronateUniProt
Manual XrefsDatabases
ALPHA-N-ACETYL-ETCETERA-ESTRADIOL-GLUCURMetaCyc