Structure Database (LMSD)

OH O OH O OH
Common Name
8-oxo-Resolvin D1
Systematic Name
8-oxo-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
  • 8-oxo-RvD1
LM ID
LMFA04030009
Formula
C22H30O5
Exact Mass
Calculate m/z
374.209325
Sum Composition
FA 22:7;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Resolvin Ds [FA0403]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
LUPPRXHPUZNWES-BZRROHBCSA-N
InChi (Click to copy)
InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)C(=O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

References

Other Databases

CHEBI ID
132797
PubChem CID
53477507
SwissLipids ID
SLM:000501464

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 411.99
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.24
Molar Refractivity 109.28

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Created at
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Updated at
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