metabolite

Showing entry for Carane 9,10-dicarboxylic acid

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
RVGIOKDRILNWNO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/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-/m1/s1
SMILES
C[C@]1(C2CCC(CC12)C(O)=O)C(O)=O
Structure
Similar Structures

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
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CaraneTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CaraneCheeseMilk 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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