Identification

PhytoHub ID
PHUB000210
Name
9-J1-phytoprostane
Systematic Name
Not Available
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
35.99186425061444
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.597248762182736
pKa (strongest acidic)
4.676745512292499
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Miscellaneous phytochemicals
Class
Phytoprostanes
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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