3,8-dihydroxy-3,7-dimethyl-6-octenoic acid
Showing entry for 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid
Identification
- PhytoHub ID
- PHUB001810
- Name
- 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.25
- Monoisotopic Mass
- 202.12050906
- Chemical Formula
- C10H18O4
- IUPAC Name
- (6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid
- InChI Key
- XBOMFRFUZPLPIE-YWEYNIOJSA-N
- InChI Identifier
InChI=1S/C10H18O4/c1-8(7-11)4-3-5-10(2,14)6-9(12)13/h4,11,14H,3,5-7H2,1-2H3,(H,12,13)/b8-4-
- SMILES
C\C(CO)=C\CCC(C)(O)CC(O)=O
- Structure
Structure for 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.88e+00 g/l
- LogS (ALOGPS)
- -1.62
- LogP (ALOGPS)
- 0.24
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 77.76
- Refractivity
- 53.6026
- Polarizability
- 21.837051512809047
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.0797042756535324
- pKa (strongest acidic)
- 4.663181395713434
- 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 Online Resources
No spectra information available
Spectra from Phytohub
|
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) | 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H18O4 | 202.12050906 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|