CHEBI:170867 - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine

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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 3a,7b,12a-Trihydroxyoxocholanyl-Glycine
ChEBI ID CHEBI:170867
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H43NO6
Net Charge 0
Average Mass 465.631
Monoisotopic Mass 465.30904
InChI InChI=1S/C26H43NO6/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/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
InChIKey RFDAIACWWDREDC-IFZPJRIXSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
Metabolite of Species Details
reference compound Found in mixture (CHEBI:60004). of strain [] See: MetaboLights Study
reference compound Found in mixture (CHEBI:60004). of strain [] See: MetaboLights Study
Mus musculus (NCBI:txid10090) Found in Hepa-RG cell (BTO:0005736). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell;NIH-3T3 cell (BTO:0000944). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in NIH-3T3 cell (BTO:0000944). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell (BTO:0000567). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Hepa-RG cell (BTO:0005736). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing 3a,7b,12a-Trihydroxyoxocholanyl-Glycine (CHEBI:170867) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Manual Xrefs Databases
24850145 ChemSpider
HMDB0000331 HMDB
LMST05030007 LIPID MAPS
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