Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68173
Common Name:	Eutypine
Systematic Name:	4-hydroxy-3-(3-methylbut-3-en-1-ynyl)benzaldehyde
RefMet Name:	Eutypine
Synonyms:	4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde; AC1L2VEO; CHEMBL501128; C08448 [PubChem Synonyms]
Exact Mass:	186.0681 (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:	C12H10O2
InChIKey:	SFCYVTIQMNZUCZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Hydroxybenzaldehydes [C0003978]
SMILES:	C=C(C)C#Cc1cc(ccc1O)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	129326
HMDB ID:	HMDB0301834
KEGG ID:	C08448
Natural Products Atlas ID:	NP000779
EPA CompTox DB:	DTXCID8075598
Plant Metabolite Hub(Pmhub):	MS000019923

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