Identification

PhytoHub ID
PHUB000204
Name
16-B1-phytoprostane
Synonyms
  • 16-L1-phytoprostane
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-1-en-1-yl}octanoic acid
InChI Key
WJSAFQZKYVRPGM-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/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+
SMILES
CCC(O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1
Structure

Calculated Properties

Solubility (ALOGPS)
2.71e-02 g/l
LogS (ALOGPS)
-4.06
LogP (ALOGPS)
3.17
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.28729999999999
Polarizability
36.413480402633645
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.694914318384272
pKa (strongest acidic)
4.817523872625718
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Phytoprostanes
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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