Structure Database (LMSD)

Common Name
10,11-dihydro-20-trihydroxy-leukotriene B4
Systematic Name
(5R,6Z,8E,12R,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,14-trienoic acid
Synonyms
LM ID
LMFA03020044
Formula
C20H34O7
Exact Mass
Calculate m/z
386.230455
Sum Composition
FA 20:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
LSVHZFZMMXHHBS-MNBASXMYSA-N
InChi (Click to copy)
InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24)/b4-3+,6-2-,13-8-/t17-,18-/m0/s1
SMILES (Click to copy)
O([H])[C@@]([H])(C([H])([H])/C(/[H])=C(/[H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(O[H])O[H])C([H])([H])C([H])([H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])\[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])O[H]

Other Databases

HMDB ID
HMDB0012503
PubChem CID
53481448

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 405.53
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 2.85
Molar Refractivity 104.16

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Created at
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Updated at
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