precursor
Showing entry for 16-J1-phytoprostane
Identification
- PhytoHub ID
- PHUB000202
- Name
- 16-J1-phytoprostane
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 308.418
- Monoisotopic Mass
- 308.198759382
- Chemical Formula
- C18H28O4
- IUPAC Name
- 8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid
- InChI Key
- FWGSZKXOWWJSMJ-VAWYXSNFSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+
- SMILES
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C=CC1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.71e-02 g/l
- LogS (ALOGPS)
- -3.82
- LogP (ALOGPS)
- 3.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.2202997550727
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.710306155769826
- pKa (strongest acidic)
- 4.7845837047354225
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