precursor
Showing entry for 16-dJ1-phytoprostane
Identification
- PhytoHub ID
- PHUB000205
- Name
- 16-dJ1-phytoprostane
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 290.403
- Monoisotopic Mass
- 290.188194697
- Chemical Formula
- C18H26O3
- IUPAC Name
- 8-[(5Z)-4-oxo-5-[(2Z)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoic acid
- InChI Key
- PDNGUFGDDNNXDJ-PMXBIMRSSA-N
- InChI Identifier
InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3-,16-11-
- SMILES
CC\C=C/C=C1/C(CCCCCCCC(O)=O)C=CC1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.25e-02 g/l
- LogS (ALOGPS)
- -4.36
- LogP (ALOGPS)
- 5.00
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 54.37
- Refractivity
- 88.13169999999998
- Polarizability
- 34.34161440768692
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.944597230224243
- pKa (strongest acidic)
- 4.8477874351773265
External Links
- PubChem
- 101229750
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