3,7-Dimethyl-2,7-decadien-1,10-dioic acid
Showing entry for 3,7-Dimethyl-2,7-decadien-1,10-dioic acid
Identification
- PhytoHub ID
- PHUB000935
- Name
- 3,7-Dimethyl-2,7-decadien-1,10-dioic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 226.272
- Monoisotopic Mass
- 226.12050906
- Chemical Formula
- C12H18O4
- IUPAC Name
- (2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid
- InChI Key
- KSRDBWKRNKJWQI-OAMUUVBCSA-N
- InChI Identifier
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+
- SMILES
C\C(CCC\C(C)=C\C(O)=O)=C/CC(O)=O
- Structure
Structure for 3,7-Dimethyl-2,7-decadien-1,10-dioic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.65e-01 g/l
- LogS (ALOGPS)
- -2.93
- LogP (ALOGPS)
- 1.98
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 7
- Polar Surface Area
- 74.6
- Refractivity
- 61.916900000000005
- Polarizability
- 24.424719685541294
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.629140946820866
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Sesquiterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Farnesol | Terpenoids | Sesquiterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acids and conjugates
- Direct Parent Name
- Medium-chain fatty acids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Farnesol | Apple | Fruit, Pomes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Farnesol | 3,7-Dimethyl-2,7-decadien-1,10-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C12H18O4 | 226.12050906 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|