Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
368.21989
Formula
C20H32O6
Abbrev
FA 20:4;O4
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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

Admin

Created at
-
Updated at
-