Structure Database (LMSD)

Common Name
16-F1-PhytoP
Systematic Name
(E)-8-(3,5-dihydroxy-2-(3-hydroxypent-1-en-1-yl)cyclopentyl)octanoic acid
Synonyms
LM ID
LMFA02030001
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]

String Representations

InChiKey (Click to copy)
RQXBHXSBLSHCPO-ZHACJKMWSA-N
InChi (Click to copy)
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 (Click to copy)
C(CCCCCCCC1C(O)CC(O)C1/C=C/C(O)CC)(=O)O

Other Databases

CHEBI ID
183557
PubChem CID
102026575

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

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Created at
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Updated at
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