EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176836 - Arginine conjugated cholic acid

ChEBI IDCHEBI:176836
ChEBI NameArginine conjugated cholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H52N4O6
Net Charge0
Average Mass564.768
Monoisotopic Mass564.38869
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CCCN=C(N)N)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1
InChIKeyVFJSXFXCQQBGTM-BQUOKFSPSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS2531)
ChEBI Ontology
Outgoing Relation(s)
Arginine conjugated cholic acid (CHEBI:176836) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,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]pentanoic acid