CHEBI:16129 - 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
ChEBI ID CHEBI:16129
ChEBI ASCII Name 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
Definition A derivative of 17α-estradiol having β-glucosiduronic acid and N-acetyl-β-D-glucosaminyl groups attached at the 3- and 17-positions respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11338, CHEBI:787, CHEBI:19171
Supplier Information
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Formula C32H45NO13
Net Charge 0
Average Mass 651.69860
Monoisotopic Mass 651.28909
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)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1
InChIKey BHYDXVJSMVVTCR-UZIFMWCRSA-N
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-glucosiduronic acid (CHEBI:16129) has functional parent 17α-estradiol (CHEBI:17160)
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) is a steroid glucosiduronic acid (CHEBI:26763)
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)
Incoming 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)
IUPAC Name
17α-(2-acetamido-2-deoxy-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl-β-D-glucopyranosiduronic acid
Synonyms Sources
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside KEGG COMPOUND
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide ChEBI
Manual Xref Database
C04806 KEGG COMPOUND
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Last Modified
04 August 2014