Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46225
Common Name:	Cassiastearoptene
Systematic Name:	(2E)-3-(2-methoxyphenyl)prop-2-enal
RefMet Name:	Cassiastearoptene
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0681 (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:	C10H10O2
InChIKey:	KKVZAVRSVHUSPL-GQCTYLIASA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamaldehydes
ClassyFire subclass:	Cinnamaldehydes
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	COc1ccccc1/C=C/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	641298
HMDB ID:	HMDB0033830
Chemspider ID:	556589
EPA CompTox DB:	DTXCID405551
Plant Metabolite Hub(Pmhub):	MS000069691
PhytoHub ID:	PHUB002710

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.