Identification

PhytoHub ID
PHUB000963
Name
Carane 9,10-dicarboxylic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
198.218
Monoisotopic Mass
198.089208931
Chemical Formula
C10H14O4
IUPAC Name
(7R)-7-methylbicyclo[4.1.0]heptane-3,7-dicarboxylic acid
InChI Key
BJPLLVVMZQZECT-GXOXVINDNA-N
InChI Identifier
InChI=1/C10H14O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5?,6?,7?,10-/s2
SMILES
C[[email protected]]1(C2CCC(CC12)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.02e+01 g/l
LogS (ALOGPS)
-1.29
LogP (ALOGPS)
1.22
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
74.60000000000001
Refractivity
47.2808
Polarizability
20.101417811700344
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
3.901258034755427
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
CaraneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
CaraneCheeseMilk and milk products PublicationsShow

Metabolism

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

Inter-Individual Variations Metabolism

No inter-individual variations available

Back