CHEBI:57650 - 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate
ChEBI ID CHEBI:57650
ChEBI ASCII Name 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate
Definition A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C32H44NO13
Net Charge -1
Average Mass 650.69070
Monoisotopic Mass 650.28181
InChI InChI=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
InChIKey BHYDXVJSMVVTCR-UZIFMWCRSA-M
SMILES [H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ChEBI Ontology
Outgoing 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650) is a carbohydrate acid derivative anion (CHEBI:63551)
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650) is a monocarboxylic acid anion (CHEBI:35757)
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650) is conjugate base of 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129)
Incoming 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) is conjugate acid of 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650)
IUPAC Name
17α-(2-acetamido-2-deoxy-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
Synonym Source
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate anion ChEBI
Last Modified
19 March 2013