Identification

PhytoHub ID
PHUB000210
Name
9-J1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
(10E)-11-(2-ethyl-5-oxocyclopent-3-en-1-yl)-9-hydroxyundec-10-enoic acid
InChI Key
GSIHBOIIJFLKIL-VAWYXSNFSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+
SMILES
CCC1C=CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.51e-02 g/l
LogS (ALOGPS)
-3.75
LogP (ALOGPS)
3.46
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.77129999999998
Polarizability
35.99257838625457
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.5972487621827343
pKa (strongest acidic)
4.676745512293421
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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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