EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:182943 - 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide

ChEBI IDCHEBI:182943
ChEBI Name17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H45NO13
Net Charge0
Average Mass651.706
Monoisotopic Mass651.28909
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2CCC3C4CCc5cc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc5C4CCC32C)O[C@H](CO)[C@@H](O)[C@@H]1O
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)/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1
InChIKeyBHYDXVJSMVVTCR-NQRZIZCBSA-N
ChEBI Ontology
Outgoing Relation(s)
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide (CHEBI:182943) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[(17R)-17-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
LMST05010006LIPID MAPS
389413ChemSpider
C04806KEGG COMPOUND