Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70178
Common Name:	Portulacaxanthin II
Systematic Name:	(2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
RefMet Name:	Portulacaxanthin II
Synonyms:	C08565; AC1NQY70 [PubChem Synonyms]
Exact Mass:	374.1114 (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:	C18H18N2O7
InChIKey:	XZCZKQZHJKYDQW-RFMXEPQUSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Tyrosine and derivatives [C0004319]
SMILES:	c1cc(ccc1C[C@@H](C(=O)O)N/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135922760
HMDB ID:	HMDB0012281
KEGG ID:	C08565
EPA CompTox DB:	DTXCID801321358
Plant Metabolite Hub(Pmhub):	MS000020017

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