Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55076
Common Name:	Isoprene
Systematic Name:	2-methylbuta-1,3-diene
RefMet Name:	Isoprene
Synonyms:	2-methyl-1,3-butadiene; 2-methylbutadiene; 2-methyldivinyl; CH2=C(CH3)CH=CH2; Isopren; beta-methylbivinyl; isopentadiene; isoprene; isopreno; isoterpene [PubChem Synonyms]
Exact Mass:	68.0626 (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:	C5H8
InChIKey:	RRHGJUQNOFWUDK-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Unsaturated hydrocarbons [C0004475]
ClassyFire subclass:	Branched unsaturated hydrocarbons [C0004622]
ClassyFire direct parent:	Branched unsaturated hydrocarbons [C0004622]
MoNA MS spectra:	View MS spectra
SMILES:	C=CC(=C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6557
CHEBI ID:	35194
HMDB ID:	HMDB0253673
KEGG ID:	C16521
BMRB ID:	bmse000844
MetaCyc ID:	CPD-9436
EPA CompTox DB:	DTXCID20761
Plant Metabolite Hub(Pmhub):	MS000025206

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