Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87166
Common Name:	MHNCH
Systematic Name:	2-(7-Hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
RefMet Name:	MHNCH
Synonyms:	Cyclohexane-1,2-dicarboxylic acid, mono(cis-hydroxy-isononyl) ester [PubChem Synonyms]
Exact Mass:	314.2093 (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:	C17H30O5
InChIKey:	WPTRTTWYMWWUTQ-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	CC(CCCOC(=O)C1CCCCC1C(=O)O)CCC(C)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	102105765
CHEBI ID:	166460

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.