Structure Database (LMSD)

O OH HO OH HO
Common Name
2,3-Dinor-8-iso-PGF2alpha
Systematic Name
9S,11R,15S-trihydroxy-2,3-dinor-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms
LM ID
LMFA03110010
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IDKLJIUIJUVJNR-JSEKUSAISA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O

References

Other Databases

KEGG ID
C14794
CHEBI ID
34230
PubChem CID
9548881
Cayman ID
16290

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 90.45

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Created at
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Updated at
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