EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168121 - Brassica napus non-fluorescent chlorophyll catabolite 3

Default Structure
ChEBI IDCHEBI:168121
ChEBI NameBrassica napus non-fluorescent chlorophyll catabolite 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H38N4O8
Net Charge0
Average Mass630.698
Monoisotopic Mass630.26896
SMILESC=CC1=C(C)C(Cc2nc(C3c4nc(Cc5nc(C=O)c(C)c5CCO)c(C)c4C(=O)C3C(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)
InChIKeyYPLJVRLRZHFNIJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Brassica napus non-fluorescent chlorophyll catabolite 3 (CHEBI:168121) is a tetrapyrrole (CHEBI:26932)
IUPAC Name 
6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-[[5-ormyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Manual XrefsDatabases
35015048ChemSpider
HMDB0040917HMDB