Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28102
Common Name:	p-Cymene
Systematic Name:	1-methyl-4-propan-2-ylbenzene
RefMet Name:	p-Cymene
Synonyms:	[PubChem Synonyms]
Exact Mass:	134.1096 (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:	C10H14
InChIKey:	HFPZCAJZSCWRBC-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Menthane monoterpenoids [LMPR010209]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)c1ccc(C)cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7463
LIPID MAPS ID:	LMPR0102090014
CHEBI ID:	28768
HMDB ID:	HMDB0005805
KEGG ID:	C06575
Chemspider ID:	7183
BMRB ID:	bmse000503
MetaCyc ID:	CPD-1001
NP-MRD ID(NMR):	NP0001384
EPA CompTox DB:	DTXCID006645
Plant Metabolite Hub(Pmhub):	MS000016552
PhytoHub ID:	PHUB000039

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	150.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	3.12
Molar Refractivity:	45.27
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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