Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78607
Common Name:	Hordatine A
Systematic Name:	(2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
RefMet Name:	Hordatine A
Synonyms:	[PubChem Synonyms]
Exact Mass:	550.3016 (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:	C28H38N8O4
InChIKey:	KVYNYRIOAYQBFK-AIIPJEMGSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire subclass:	2-arylbenzofuran flavonoids [C0003405]
SMILES:	C(CCNC(=N)N)CNC(=O)/C=C/c1ccc2c(c1)[C@@H]([C@@H](c1ccc(cc1)O)O2)C(=O)NCCCCNC(=N)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	45485025
HMDB ID:	HMDB0030461
KEGG ID:	C08307
Plant Metabolite Hub(Pmhub):	MS000041601

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