Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28020
Common Name:	(E)-beta-ocimene
Systematic Name:	3,7-dimethyl-1,3E,6-octatriene
RefMet Name:	(E)-beta-Ocimene
Synonyms:	[PubChem Synonyms]
Exact Mass:	136.1252 (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:	C10H16
InChIKey:	IHPKGUQCSIINRJ-CSKARUKUSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Acyclic monoterpenoids [LMPR010201]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C/C(=C/CC=C(C)C)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281553
LIPID MAPS ID:	LMPR0102010021
CHEBI ID:	64280
HMDB ID:	HMDB0030089
KEGG ID:	C09873
Chemspider ID:	4444881
BMRB ID:	bmse000964
MetaCyc ID:	CPD-4889
NP-MRD ID(NMR):	NP0001466
Plant Metabolite Hub(Pmhub):	MS000021097

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	173.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	3.48
Molar Refractivity:	48.00
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