precursor

Showing entry for 16-J1-phytoprostane

Identification

PhytoHub ID
PHUB000202
Name
16-J1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid
InChI Key
FWGSZKXOWWJSMJ-VAWYXSNFSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+
SMILES
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C=CC1=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.71e-02 g/l
LogS (ALOGPS)
-3.82
LogP (ALOGPS)
3.52
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.77129999999998
Polarizability
36.2202997550727
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.710306155769826
pKa (strongest acidic)
4.7845837047354225
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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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