Structure Database (LMSD)

Common Name
ox-LGD2
Systematic Name
9,10-seco-9-carboxy-11,11,15S-trihydroxy-5Z,8(12),13E-prostatrienoic acid 9,11-lactone
Synonyms
LM ID
LMFA03100037
Formula
C20H30O6
Exact Mass
Calculate m/z
366.20424
Sum Composition
FA 20:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Levuglandins [FA0310]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
RAQOIYLDXSAKSS-DPLATEDBSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/b8-5-,14-13+/t15-,20?/m0/s1
SMILES (Click to copy)
C1(C(C)(O)OC(=O)C=1C/C=C\CCCC(=O)O)/C=C/[C@@H](O)CCCCC

Other Databases

CHEBI ID
184979
PubChem CID
56935879

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 381.74
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.82
Molar Refractivity 99.30

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Created at
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Updated at
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