7-oxo-11-dodecenoic acid glucuronide
Showing entry for 7-oxo-11-dodecenoic acid glucuronide
Identification
- PhytoHub ID
- PHUB002370
- Name
- 7-oxo-11-dodecenoic acid glucuronide
- Systematic Name
- Not Available
- Synonyms
- 7-oxododec-11-enoic Acid glucuronide
- CAS Number
- Not Available
- Average Mass
- 370.398
- Monoisotopic Mass
- 370.162767797
- Chemical Formula
- C18H26O8
- IUPAC Name
- [(3S,4S)-3,4-dihydroxy-5,6-dioxooxan-2-yl]methyl 7-oxododec-11-enoate
- InChI Key
- QELJIRCEZZTRKK-SZJYRJBINA-N
- InChI Identifier
InChI=1/C18H26O8/c1-2-3-5-8-12(19)9-6-4-7-10-14(20)25-11-13-15(21)16(22)17(23)18(24)26-13/h2,13,15-16,21-22H,1,3-11H2/t13?,15-,16+/s2
- SMILES
O[C@@H]1C(COC(=O)CCCCCC(=O)CCCC=C)OC(=O)C(=O)[C@H]1O
- Structure
Structure for 7-oxo-11-dodecenoic acid glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 5.60e-01 g/l
- LogS (ALOGPS)
- -2.82
- LogP (ALOGPS)
- 1.43
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 13
- Polar Surface Area
- 127.2
- Refractivity
- 90.03519999999999
- Polarizability
- 38.588018899767114
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7063693904572914
- pKa (strongest acidic)
- 12.036388510729724
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 7-oxo-11-Dodecenoic acid | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Show Food Phytochemical |
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 | |||
|---|---|---|---|---|---|
| 7-oxo-11-Dodecenoic acid | 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 |
|---|