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CHEBI:232285 - phenylalaninoursodeoxycholic acid

Default Structure
ChEBI IDCHEBI:232285
ChEBI Namephenylalaninoursodeoxycholic acid
Stars
SubmitterMichael Witting
DownloadsMolfile
FormulaC33H49NO5
Net Charge0
Average Mass539.757
Monoisotopic Mass539.36107
SMILESC[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1
InChIKeyCEMZGPKUKMFNNF-UEHJRMEVSA-N
ChEBI Ontology
Outgoing Relation(s)
phenylalaninoursodeoxycholic acid (CHEBI:232285) is a organic molecular entity (CHEBI:50860)