Structure Database (LMSD)

Common Name
12-F2t-IsoP
Systematic Name
6S,8R,12S-trihydroxy-10E,14Z-prostadienoic acid-cyclo[5S,9R]
Synonyms
  • (6S,8R,12S)-12-F2-IsoP[5S,9R]
LM ID
LMFA03110042
Formula
C20H34O5
Exact Mass
Calculate m/z
354.240625
Sum Composition
FA 20:3;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
ZOCFIYOANZRNDX-GSMXCAORSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CCCCC)[C@H](O)C[C@@H]1O)(=O)O

Other Databases

PubChem CID
10915226

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.90
Molar Refractivity 99.68

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Created at
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Updated at
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