Identification

PhytoHub ID
PHUB000963
Name
Carane 9,10-dicarboxylic acid
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-WNFCRHOISA-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

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
19.83990175213541
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
3.901258034755427
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Precursor Taxonomy

PrecursorFamilyClassSub-class
CaraneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CaraneCheeseMilk and milk products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Carane Carane 9,10-dicarboxylic acidrabbiturine Publications
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