Identification

PhytoHub ID
PHUB000212
Name
9-B1-phytoprostane
Systematic Name
Not Available
Synonyms
  • 9-L1-phytoprostane
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
(10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid
InChI Key
KXMANOZDITZERP-ZRDIBKRKSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)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
CCC1=C(CCC1=O)\C=C\C(O)CCCCCCCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.93e-02 g/l
LogS (ALOGPS)
-4.02
LogP (ALOGPS)
3.18
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.28729999999999
Polarizability
36.51464507432344
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.5872747085735497
pKa (strongest acidic)
4.676745519899577
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Miscellaneous phytochemicals
Class
Phytoprostanes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Long-chain fatty acids
Alternative Parent Names
["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Unsaturated fatty acid"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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