Structure Database (LMSD)

Common Name
14,15-dehydro-LTB4
Systematic Name
5S,12R-dihydroxy-6Z,8E,10E-eicosatriene-14-ynoic acid
Synonyms
  • 14,15-dehydro-Leukotriene B4
LM ID
LMFA03020017
Status
Active
Exact Mass
Calculate m/z
334.21441
Formula
C20H30O4
Abbrev
FA 20:5;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
PRCVOEPTHWOJMX-CHHAPGPYSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1
SMILES (Click to copy)
C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)C#CCCCCC

References

Other Databases

CHEBI ID
184921
LIPIDBANK ID
XPR3119
PubChem CID
5283132
Cayman ID
20150

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.18
Molar Refractivity 98.48

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Created at
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Updated at
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