Identification

PhytoHub ID
PHUB000968
Name
3-carene-9,10-dicarboxylic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
(1S,6R)-3-methylbicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
InChI Key
XADPDVMQMMJJHT-JHPDDGAFNA-N
InChI Identifier
InChI=1/C10H12O4/c1-5-2-3-6-7(4-5)10(6,8(11)12)9(13)14/h2,6-7H,3-4H2,1H3,(H,11,12)(H,13,14)/t6-,7+/s2
SMILES
CC1=CC[[email protected]@H]2[[email protected]](C1)C2(C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.17e+01 g/l
LogS (ALOGPS)
-0.96
LogP (ALOGPS)
1.20
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
74.6
Refractivity
48.15670000000001
Polarizability
19.11192178658193
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
2.4978527349609934
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
CareneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CareneGrape wineBeverages, Alcoholic PublicationsShow
CareneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
CarenePepperHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Carene 3-carene-9,10-dicarboxylic acidrabbiturineNot AvailableC10H12O4196.073558866 Publications
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