Structure Database (LMSD)

OH O O O OH OH
Common Name
11-Dehydro-thromboxane B2
Systematic Name
(5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid
Synonyms
LM ID
LMFA03030014
Formula
C20H32O6
Exact Mass
Calculate m/z
368.21989
Sum Composition
FA 20:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Thromboxanes [FA0303]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
KJYIVXDPWBUJBQ-SOGWKEBJSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1
SMILES (Click to copy)
O[C@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C/CCCC(=O)O)CCCCC

References

Other Databases

KEGG ID
C05964
HMDB ID
HMDB0004242
CHEBI ID
28667
PubChem CID
53477781

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 384.38
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.84
Molar Refractivity 100.06

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Created at
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Updated at
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