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Bovine Metabolome Database



Showing metabocard for (-)-alpha-Pinene (BMDB35658)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2015-02-12 11:04:49
Update Date 2015-02-12 11:04:49
Accession Number BMDB35658
Common Name (-)-alpha-Pinene
Description (-)-alpha-Pinene is found in almond. alpha-Pinene is an organic compound of the terpene class, one of two isomers of pinene. It is found in the oils of many species of many coniferous trees, notably the pine. It is also found in the essential oil of rosemary (Rosmarinus officinalis). Both enantiomers are known in nature; 1S,5S- or (-)-alpha-pinene is more common in European pines, whereas the 1R,5R- or (+)-alpha-isomer is more common in North America. The racemic mixture is present in some oils such as eucalyptus oil. (Wikipedia) (-)-alpha-Pinene belongs to the family of Bicyclic Monoterpenes. These are monoterpenes containing exactly 2 rings, which are fused to each other.
Synonyms Not Available
Chemical IUPAC Name (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Chemical Formula C10H16
Chemical Structure Structure
Chemical Taxonomy
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Average Molecular Weight 136.234
Monoisotopic Molecular Weight 136.125201
Isomeric SMILES CC1=CC[C@H]2C[C@@H]1C2(C)C
Canonical SMILES Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 7785-26-4
InChI Identifier InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1.58e-01 g/l Calculated using ALOGPS
Physiological Charge 0
State Liquid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 2.801661446 Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Not Available
SDF File Not Available
PDB File Not Available
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
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Predicted 13C NMR Spectrum Not Available
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal)
Biofluid Breast_Milk
Value 0.000983 +/- 0.000378 uM
Age NA
Sex NA
Condition Normal
Comments In raw milk samples for diets based on hay
References
Biofluid Breast_Milk
Value 0.000529 +/- 0.000454 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on maize silage
References
Biofluid Breast_Milk
Value 0.000378 +/- 0.000151 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on grass silage
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available