Identification

PhytoHub ID
PHUB000199
Name
16-D1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.433
Monoisotopic Mass
326.209324066
Chemical Formula
C18H30O5
IUPAC Name
8-{5-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-3-oxocyclopentyl}octanoic acid
InChI Key
MUKVIZSNYWHGCM-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C(O)CC1=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.64e-01 g/l
LogS (ALOGPS)
-2.95
LogP (ALOGPS)
2.34
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
11
Polar Surface Area
94.83000000000001
Refractivity
89.11649999999997
Polarizability
37.88293652230404
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.7105002808755825
pKa (strongest acidic)
4.721786859469744
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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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