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CHEBI:61516 - N1,N5-dihydroxyferuloyl-N10-sinapoyl spermidine

ChEBI IDCHEBI:61516
ChEBI NameN1,N5-dihydroxyferuloyl-N10-sinapoyl spermidine
Stars
ASCII NameN(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine
DefinitionA spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid.
Last Modified28 July 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC38H45N3O12
Net Charge0
Average Mass735.787
Monoisotopic Mass735.30032
SMILESCOc1cc(/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIInChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+
InChIKeyBIYOYDFZENIVGB-FOXWYSRTSA-N
ChEBI Ontology
Outgoing Relation(s)
N1,N5-dihydroxyferuloyl-N10-sinapoyl spermidine (CHEBI:61516) has functional parent trans-ferulic acid (CHEBI:17620)
N1,N5-dihydroxyferuloyl-N10-sinapoyl spermidine (CHEBI:61516) has functional parent trans-sinapic acid (CHEBI:15714)
N1,N5-dihydroxyferuloyl-N10-sinapoyl spermidine (CHEBI:61516) is a spermidine hydroxycinnamic acid conjugate (CHEBI:61233)
IUPAC Name 
(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-(3-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino}propyl)-N-(4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino}butyl)prop-2-enamide
Manual XrefsDatabases
C18073KEGG COMPOUND
Citations