CHEBI:166729 - Glycochenodeoxycholic acid 3-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 Glycochenodeoxycholic acid 3-glucuronide
ChEBI ID CHEBI:166729
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H51NO11
Net Charge 0
Average Mass 625.756
Monoisotopic Mass 625.34621
InChI InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChIKey ABFZMYIIUREPLL-ASWJIRIHSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)[H])C)[H])C)[H])[H]
ChEBI Ontology
Outgoing Glycochenodeoxycholic acid 3-glucuronide (CHEBI:166729) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(carboxymethylamino)-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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