EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214994 - (9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl)

ChEBI IDCHEBI:214994
ChEBI Name(9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H38N2O8
Net Charge0
Average Mass614.695
Monoisotopic Mass614.26282
SMILESCC(C)(c1ccc(OC[C@H](O)CNc2ccccc2C(=O)O)cc1)c1ccc(OC[C@H](O)CNc2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H38N2O8/c1-35(2,23-11-15-27(16-12-23)44-21-25(38)19-36-31-9-5-3-7-29(31)33(40)41)24-13-17-28(18-14-24)45-22-26(39)20-37-32-10-6-4-8-30(32)34(42)43/h3-18,25-26,36-39H,19-22H2,1-2H3,(H,40,41)(H,42,43)/t25-,26-/m1/s1
InChIKeyAEUPYRGOAQXDAN-CLJLJLNGSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - DOI (10.1016/j.phytol.2017.11.002)
ChEBI Ontology
Outgoing Relation(s)
(9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl) (CHEBI:214994) is a diarylmethane (CHEBI:51614)
IUPAC Name 
2-[[(2R)-3-[4-[2-[4-[(2R)-3-(2-carboxyanilino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]benzoic acid
Manual XrefsDatabases
65328929ChemSpider