precursor

Showing entry for Carane

Identification

PhytoHub ID
PHUB000029
Name
Carane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
138.254
Monoisotopic Mass
138.14085058
Chemical Formula
C10H18
IUPAC Name
3,7,7-trimethylbicyclo[4.1.0]heptane
InChI Key
BWRHOYDPVJPXMF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3
SMILES
CC1CCC2C(C1)C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.89e-03 g/l
LogS (ALOGPS)
-4.55
LogP (ALOGPS)
4.02
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
43.872299999999996
Polarizability
17.989229463750736
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP006005MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006006MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006008MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006009MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007401MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
CheeseMilk and milk products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carane Carane 9,10-dicarboxylic acidrabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O4198.089208931 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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