Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38458
Common Name:	Cinnavalininate
Systematic Name:	2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
RefMet Name:	Cinnavalininate
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.0382 (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:	C14H8N2O6
InChIKey:	FSBKJYLVDRVPTK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazines [C0001396]
ClassyFire subclass:	Phenoxazines [C0001855]
ClassyFire direct parent:	Phenoxazines [C0001855]
SMILES:	c1cc(c2c(c1)oc1cc(=O)c(c(c1n2)C(=O)O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	114918
CHEBI ID:	3715
HMDB ID:	HMDB0004078
KEGG ID:	C05640
Chemspider ID:	102864
Plant Metabolite Hub(Pmhub):	MS000018804

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