Carane 9,10-dicarboxylic acid
Showing entry for Carane 9,10-dicarboxylic acid
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
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Carane | Terpenoids | Monoterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Carane | Cheese | Milk and milk products | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Carane | Carane 9,10-dicarboxylic acid | rabbit | urine | C10H14O4 | 198.089208931 | Publications |
Carane 9,10-dicarboxylic acid