Phytenic acid (3-methylene)
Showing entry for Phytenic acid (3-methylene)
Identification
- PhytoHub ID
- PHUB000925
- Name
- Phytenic acid (3-methylene)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 310.522
- Monoisotopic Mass
- 310.287180464
- Chemical Formula
- C20H38O2
- IUPAC Name
- (7R,11R)-7,11,15-trimethyl-3-methylidenehexadecanoic acid
- InChI Key
- QNHDJVMLIZENIR-QZTJIDSGSA-N
- InChI Identifier
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-18H,5-15H2,1-4H3,(H,21,22)/t17-,18-/m1/s1
- SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=C)CC(O)=O
- Structure
Structure for Phytenic acid (3-methylene)
Calculated Properties
- Solubility (ALOGPS)
- 3.19e-04 g/l
- LogS (ALOGPS)
- -5.99
- LogP (ALOGPS)
- 6.88
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 14
- Polar Surface Area
- 37.3
- Refractivity
- 95.05549999999998
- Polarizability
- 39.83856104944703
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.9267310764483065
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Diterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Phytol | Terpenoids | Diterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Acyclic diterpenoids
- Alternative Parent Names
- ["Branched fatty acids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Long-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic diterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Phytol | Asparagus | Vegetables, Other vegetables | Publications | Show | |
| Phytol | Broad bean | Pulses and beans | Publications | Show | |
| Phytol | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Phytol | Olive oil | Fats and oils | Publications | Show | |
| Phytol | Rapeseed oil | Fats and oils | Publications | Show | |
| Phytol | Tea | Teas and herbal teas | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Phytol | Phytenic acid (3-methylene) | human rat | Not Available | Not Available | Not Available | Not Available | Not Available | C20H38O2 | 310.287180464 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available