Structure Database (LMSD)

Common Name
Dinor-PGE2
Systematic Name
2,3-dinor-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms
LM ID
LMFA03010210
Formula
C18H28O5
Exact Mass
Calculate m/z
324.193675
Sum Composition
FA 18:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
KEULKCWSUHLQGJ-ZRXREZFBSA-N
InChi (Click to copy)
InChI=1S/C18H28O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-15,17,19,21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,17+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CC(=O)O

Other Databases

CHEBI ID
73952
PubChem CID
52921876

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 340.99
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.04
Molar Refractivity 88.93

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Created at
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Updated at
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