precursor

Showing entry for 9-H1-phytoprostane

Identification

PhytoHub ID
PHUB000206
Name
9-H1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.433
Monoisotopic Mass
326.209324066
Chemical Formula
C18H30O5
IUPAC Name
(10E)-11-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid
InChI Key
UDHHBMXSVGWEAZ-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17-12-16(14)22-23-17)11-10-13(19)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
CCC1C2CC(OO2)C1\C=C\C(O)CCCCCCCC(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
8.20e-02 g/l
LogS (ALOGPS)
-3.60
LogP (ALOGPS)
3.40
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
75.99
Refractivity
87.7233
Polarizability
37.30915513160085
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.6260429158877128
pKa (strongest acidic)
4.676745491166058
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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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