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CHEBI:168525 - Bn-NCC-1

ChEBI IDCHEBI:168525
ChEBI NameBn-NCC-1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H40N4O11
Net Charge0
Average Mass716.744
Monoisotopic Mass716.26936
SMILESC=CC1=C(C)C(Cc2nc(C3c4nc(Cc5nc(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)C3C(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
InChIKeyGVQYIMKPSDOTAH-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)
Bn-NCC-1 (CHEBI:168525) is a tetrapyrrole (CHEBI:26932)
IUPAC Name 
2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-ormyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Manual XrefsDatabases
35014542ChemSpider
HMDB0038229HMDB