7-oxo-11-Dodecenoic acid
precursor
Showing entry for 7-oxo-11-Dodecenoic acid
Identification
- PhytoHub ID
- PHUB002371
- Name
- 7-oxo-11-Dodecenoic acid
- Systematic Name
- 7-oxododec-11-enoic acid
- Synonyms
- 7-oxo-11-Dodecenoic acid
- CAS Number
- 54921-60-7
- Average Mass
- 212.289
- Monoisotopic Mass
- 212.141244504
- Chemical Formula
- C12H20O3
- IUPAC Name
- 7-oxododec-11-enoic acid
- InChI Key
- CDSFEDLMFNBDBT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15)
- SMILES
OC(=O)CCCCCC(=O)CCCC=C
- Structure
Structure for 7-oxo-11-Dodecenoic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.22e-01 g/l
- LogS (ALOGPS)
- -2.98
- LogP (ALOGPS)
- 2.81
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 54.370000000000005
- Refractivity
- 59.365100000000005
- Polarizability
- 24.579978178476455
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -7.347179437827525
- pKa (strongest acidic)
- 4.5504497928884655
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 4374065
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
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
- ["Carboxylic acids", "Hydrocarbon derivatives", "Ketones", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- ["Oxo fatty acids"]
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Ketone", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celery stalks | Vegetables, Other vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 7-oxo-11-Dodecenoic acid | 7-oxo-11-dodecenoic acid glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | C18H26O8 | 370.162767797 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|