Identification

PhytoHub ID
PHUB000207
Name
9-D1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.433
Monoisotopic Mass
326.209324066
Chemical Formula
C18H30O5
IUPAC Name
(10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
InChI Key
HPKXZPJOBRJOHF-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)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
CCC1C(O)CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.53e-01 g/l
LogS (ALOGPS)
-2.97
LogP (ALOGPS)
2.36
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
11
Polar Surface Area
94.83
Refractivity
89.11649999999999
Polarizability
37.79242937476701
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.5973978061655805
pKa (strongest acidic)
4.676745512091297
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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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