CHEBI:232188 - tryptophanolithocholic acid

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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 tryptophanolithocholic acid
ChEBI ID CHEBI:232188
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 C35H50N2O4
Net Charge 0
Average Mass 562.795
Monoisotopic Mass 562.37706
InChI InChI=1S/C35H50N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,20-21,23-24,26-29,31,36,38H,8-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,23-,24-,26+,27-,28+,29+,31+,34+,35-/m1/s1
InChIKey ITOFPJRDSCGOSA-KZLRUDJFSA-N
SMILES C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
ChEBI Ontology
Outgoing tryptophanolithocholic acid (CHEBI:232188) is a organic molecular entity (CHEBI:50860)