Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38875
Common Name:	cis-2-Methylaconitate
Systematic Name:	(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid
RefMet Name:	cis-2-Methylaconitate
Synonyms:	[PubChem Synonyms]
Exact Mass:	188.0321 (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:	C7H8O6
InChIKey:	NUZLRKBHOBPTQV-ARJAWSKDSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Tricarboxylic acids and derivatives
ClassyFire direct parent:	Tricarboxylic acids and derivatives
SMILES:	C/C(=C(CC(=O)O)/C(=O)O)/C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3080625
CHEBI ID:	16717
HMDB ID:	HMDB0006357
KEGG ID:	C04225
Chemspider ID:	2338376
Plant Metabolite Hub(Pmhub):	MS000018259

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.