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

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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 Brassica napus non-fluorescent chlorophyll catabolite 3
ChEBI ID CHEBI:168121
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H38N4O8
Net Charge 0
Average Mass 630.698
Monoisotopic Mass 630.26896
InChI InChI=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)
InChIKey YPLJVRLRZHFNIJ-UHFFFAOYSA-N
SMILES O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCO)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
35015048 ChemSpider
HMDB0040917 HMDB
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