EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:102494 - (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

ChEBI IDCHEBI:102494
ChEBI Name(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
Stars
DownloadsMolfile
FormulaC27H30N2O5S
Net Charge0
Average Mass494.613
Monoisotopic Mass494.18754
SMILESCOc1cccc(-c2cccc(-c3nc(C(=O)O)cc4c3[C@H](CCO)N(S(=O)C(C)(C)C)C4)c2)c1
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)35(33)29-16-20-15-22(26(31)32)28-25(24(20)23(29)11-12-30)19-9-5-7-17(13-19)18-8-6-10-21(14-18)34-4/h5-10,13-15,23,30H,11-12,16H2,1-4H3,(H,31,32)/t23-,35?/m0/s1
InChIKeySQSYVIJPLUBFQG-MYJVBWMHSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (CHEBI:102494) is a biphenyls (CHEBI:22888)
Manual XrefsDatabases
LSM-13843LINCS