Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43908
Common Name:	Isopulegone caffeate
Systematic Name:	[4-(prop-1-en-2-yl)cyclohexyl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	316.1675 (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:	C19H24O4
InChIKey:	SSVXLIRLGPMWSL-UXBLZVDNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Hydroxycinnamic acids and derivatives
ClassyFire direct parent:	Coumaric acids and derivatives
SMILES:	C=C(C)C1CCC(CC1)COC(=O)/C=C/c1ccc(c(c1)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	18406287
HMDB ID:	HMDB0029566
Chemspider ID:	13385963
Plant Metabolite Hub(Pmhub):	MS000113756

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.