precursor
Showing entry for 9-H1-phytoprostane
Identification
- PhytoHub ID
- PHUB000206
- Name
- 9-H1-phytoprostane
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 326.433
- Monoisotopic Mass
- 326.209324066
- Chemical Formula
- C18H30O5
- IUPAC Name
- (10E)-11-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid
- InChI Key
- UDHHBMXSVGWEAZ-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17-12-16(14)22-23-17)11-10-13(19)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+
- SMILES
CCC1C2CC(OO2)C1\C=C\C(O)CCCCCCCC(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.20e-02 g/l
- LogS (ALOGPS)
- -3.60
- LogP (ALOGPS)
- 3.40
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 75.99
- Refractivity
- 87.7233
- Polarizability
- 37.30915513160085
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.6260429158877128
- pKa (strongest acidic)
- 4.676745491166058
External Links
No external links
Taxonomy
- Family
- Miscellaneous phytochemicals
- Class
- Phytoprostanes
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available