CHEBI:232276 - gamma-aminobutyroursodeoxycholic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 gamma-aminobutyroursodeoxycholic acid
ChEBI ID CHEBI:232276
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information ChemicalBook:CB23152557, eMolecules:2720067, ZINC000000062796
Download Molfile XML SDF
Formula C28H47NO5
Net Charge 0
Average Mass 477.686
Monoisotopic Mass 477.34542
InChI InChI=1S/C28H47NO5/c1-17(6-9-24(32)29-14-4-5-25(33)34)20-7-8-21-26-22(11-13-28(20,21)3)27(2)12-10-19(30)15-18(27)16-23(26)31/h17-23,26,30-31H,4-16H2,1-3H3,(H,29,32)(H,33,34)/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-/m1/s1
InChIKey LZRFVNURFRBKOU-FLHSUBHDSA-N
SMILES C[C@H](CCC(=O)NCCCC(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
ChEBI Ontology
Outgoing gamma-aminobutyroursodeoxycholic acid (CHEBI:232276) is a organic molecular entity (CHEBI:50860)