Identification

PhytoHub ID
PHUB000198
Name
16-H1-phytoprostane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.433
Monoisotopic Mass
326.209324066
Chemical Formula
C18H30O5
IUPAC Name
8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid
InChI Key
TZQUATAURWLGJI-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16-12-17(15)23-22-16)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+
SMILES
CCC(O)\C=C\C1C2CC(OO2)C1CCCCCCCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.39e-02 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
3.41
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
75.99000000000001
Refractivity
87.72329999999998
Polarizability
37.246453966524925
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.741533217492416
pKa (strongest acidic)
4.721786848546526
Number of Rings
2
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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