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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide
ChEBI ID CHEBI:182943
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H45NO13
Net Charge 0
Average Mass 651.706
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-NQRZIZCBSA-N
SMILES O([C@H]1C2(C(C3C(CC2)C4=C(CC3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)CC1)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO
ChEBI Ontology
Outgoing 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 Xrefs Databases
389413 ChemSpider
C04806 KEGG COMPOUND
LMST05010006 LIPID MAPS
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