3-hydroxy-3,7-dimethyl-6-octenedioic acid
Showing entry for 3-hydroxy-3,7-dimethyl-6-octenedioic acid
Identification
- PhytoHub ID
- PHUB001808
- Name
- 3-hydroxy-3,7-dimethyl-6-octenedioic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 216.233
- Monoisotopic Mass
- 216.099773615
- Chemical Formula
- C10H16O5
- IUPAC Name
- (2E)-6-hydroxy-2,6-dimethyloct-2-enedioic acid
- InChI Key
- RVEOVEAQOKTDAX-QPJJXVBHSA-N
- InChI Identifier
InChI=1S/C10H16O5/c1-7(9(13)14)4-3-5-10(2,15)6-8(11)12/h4,15H,3,5-6H2,1-2H3,(H,11,12)(H,13,14)/b7-4+
- SMILES
C\C(=C/CCC(C)(O)CC(O)=O)C(O)=O
- Structure
Structure for 3-hydroxy-3,7-dimethyl-6-octenedioic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.81e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- 0.60
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 94.83
- Refractivity
- 53.545100000000005
- Polarizability
- 22.016473361828126
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.8945876650897002
- pKa (strongest acidic)
- 4.004584964837534
- Number of Rings
- 0
- 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
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Citral (E) | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Citral (E) | Ginseng | Herbs and Spices | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Citral (E) | 3-hydroxy-3,7-dimethyl-6-octenedioic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O5 | 216.099773615 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|