RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139085
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	735.300324 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C38H45N3O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	61673 (Download molfile/View MW Metabolite Database details)
InChI	InChI=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+,13-1 0+
InChIKey	BIYOYDFZENIVGB-FOXWYSRTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of N(1),N(5)-Dihydroxyferuloyl-N(10)-sinapoyl spermidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting N(1),N(5)-Dihydroxyferuloyl-N(10)-sinapoyl spermidine
External Links
Pubchem CID	46174046
ChEBI ID	61516
KEGG ID	C18073
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)