Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61673
Common Name:	N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine
Systematic 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
RefMet Name:	N(1),N(5)-Dihydroxyferuloyl-N(10)-sinapoyl spermidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	735.3003 (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:	C38H45N3O12
InChIKey:	BIYOYDFZENIVGB-FOXWYSRTSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids and derivatives [C0001391]
SMILES:	COc1cc(/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/c2cc(c(c(c2)OC)O)OC)C(=O)/C=C/c2cc(c(c(c2)OC)O)O)cc(c1O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	46174046
CHEBI ID:	61516

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