5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol
precursor
Showing entry for 5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol
Identification
- PhytoHub ID
- PHUB002931
- Name
- 5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol
- Systematic Name
- 5-(2-Oxo,12Z,15Z-heneicosenyl)-benzene-1,3-diol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 414.63
- Monoisotopic Mass
- 414.313395212
- Chemical Formula
- C27H42O3
- IUPAC Name
- (12E,15E)-1-(3,5-dihydroxyphenyl)henicosa-12,15-dien-2-one
- InChI Key
- YAFYNNTZISODIZ-AVQMFFATSA-N
- InChI Identifier
InChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,29-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+
- SMILES
CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 18
- Polar Surface Area
- 57.53
- Refractivity
- 129.9556
- Polarizability
- 51.5225485775269
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.672133332997596
- pKa (strongest acidic)
- 9.171236330865773
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Alkylresorcinols
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available