precursor

Showing entry for 16-F1-phytoprostane

Identification

PhytoHub ID
PHUB000201
Name
16-F1-phytoprostane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
328.449
Monoisotopic Mass
328.22497413
Chemical Formula
C18H32O5
IUPAC Name
8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid
InChI Key
RQXBHXSBLSHCPO-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES
CCC(O)\C=C\C1C(O)CC(O)C1CCCCCCCC(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.46e-01 g/l
LogS (ALOGPS)
-2.98
LogP (ALOGPS)
3.12
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
11
Polar Surface Area
97.99000000000001
Refractivity
90.15209999999999
Polarizability
38.42889985305772
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.7418885048695723
pKa (strongest acidic)
4.721786848355061
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Phytoprostanes
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow
linseed oilFats and oils PublicationsShow
Olive oilFats and oils PublicationsShow
Rapeseed oilFats and oils PublicationsShow
soybean oilFats and oils PublicationsShow

Metabolism

No metabolism information available

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