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CHEBI:181181 - Glutamine chenodeoxycholic acid

ChEBI IDCHEBI:181181
ChEBI NameGlutamine chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48N2O6
Net Charge0
Average Mass520.711
Monoisotopic Mass520.35124
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CCC(N)=O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1
InChIKeyWKNSSWRPDRZCAQ-VVJLALRJSA-N
ChEBI Ontology
Outgoing Relation(s)
Glutamine chenodeoxycholic acid (CHEBI:181181) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
5-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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]-5-oxopentanoic acid