Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61671
Common Name:	Tricoumaroyl spermidine
Systematic Name:	(2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide
Synonyms:	N(1),N(5),N(10)-tri-(4-coumaroyl)spermidine; N(1),N(5),N(10)-tri-[(E)-p-coumaroyl]spermidine; N(1),N(5),N(10)-tricoumaroyl spermidine; N(1),N(5),N(10)-tricoumaroylspermidine [PubChem Synonyms]
Exact Mass:	583.2682 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C34H37N3O6
InChIKey:	PFDVWJCSCYDRMZ-AUCPOXKISA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
Massbank MS spectra:	View MS spectra
SMILES:	C(CCN(CCCNC(=O)/C=C/c1ccc(cc1)O)C(=O)/C=C/c1ccc(cc1)O)CNC(=O)/C=C/c1ccc(cc1)O
Studies:	-

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PubChem CID:	14777879
CHEBI ID:	61514
MetaCyc ID:	CPD-12212

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y