Identification

PhytoHub ID
PHUB000203
Name
16-A1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid
InChI Key
OXXJZDJLYSMGIQ-ZRDIBKRKSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
SMILES
CCC(O)\C=C\C1C=CC(=O)C1CCCCCCCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.39e-02 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
3.47
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.77129999999998
Polarizability
36.14223468363706
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.7102939090868983
pKa (strongest acidic)
4.784583704739481
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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

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