Identification

PhytoHub ID
PHUB000968
Name
3-carene-9,10-dicarboxylic acid
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-RQJHMYQMSA-N
InChI Identifier
InChI=1S/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+/m1/s1
SMILES
CC1=CC[C@@H]2[C@H](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
19.106485327185176
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
2.4978527349609934
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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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Carene 3-carene-9,10-dicarboxylic acidrabbiturineC10H12O4196.073558866 Publications
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