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
ClassyFire class:	Benzoxazines
ClassyFire subclass:	Phenoxazines
ClassyFire direct parent:	Phenoxazines
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

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	231.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	143.72 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	2.22
Molar Refractivity:	76.22
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.