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CHEBI:168497 - Bn-NCC-2

ChEBI IDCHEBI:168497
ChEBI NameBn-NCC-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H48N4O13
Net Charge0
Average Mass792.839
Monoisotopic Mass792.32179
SMILESC=CC1=C(C)C(Cc2nc(C3c4nc(Cc5nc(C=O)c(C)c5CCOC5OC(CO)C(O)C(O)C5O)c(C)c4C(=O)C3C(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55)
InChIKeyKHUYAPOQDBVQNV-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-2 (CHEBI:168497) 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-4-methyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Manual XrefsDatabases
HMDB0038230HMDB