CHEBI:166731 - Glycodehydrocholic acid

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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 Glycodehydrocholic acid
ChEBI ID CHEBI:166731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H37NO6
Net Charge 0
Average Mass 459.583
Monoisotopic Mass 459.26209
InChI InChI=1S/C26H37NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
InChIKey ZDPYMJNWJWJTAF-HHELISEZSA-N
SMILES O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
ChEBI Ontology
Outgoing Glycodehydrocholic acid (CHEBI:166731) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Manual Xrefs Databases
21436076 ChemSpider
G-5400 KEGG GLYCAN
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