precursor

Showing entry for Calamenene

Identification

PhytoHub ID
PHUB000109
Name
Calamenene
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.341
Monoisotopic Mass
202.172150708
Chemical Formula
C15H22
IUPAC Name
(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
InChI Key
PGTJIOWQJWHTJJ-STQMWFEESA-N
InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
SMILES
CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.57e-04 g/l
LogS (ALOGPS)
-6.11
LogP (ALOGPS)
5.60
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
66.8282
Polarizability
25.711520611334926
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP010688MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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