precursor
Showing entry for 9-A1-phytoprostane
Identification
- PhytoHub ID
- PHUB000211
- Name
- 9-A1-phytoprostane
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 308.418
- Monoisotopic Mass
- 308.198759382
- Chemical Formula
- C18H28O4
- IUPAC Name
- (10E)-11-(5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid
- InChI Key
- MYTDGCAXWORFIK-ZRDIBKRKSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
- SMILES
CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C=CC1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.42e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 3.46
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.2724368593265
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.5972322507877652
- pKa (strongest acidic)
- 4.676745512309855
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