Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03030002
Common NameTXB2 (W)
Systematic Name9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid
SynonymsThromboxane B2
Exact Mass
370.2355 (neutral)    Calculate m/z:
FormulaC20H34O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR2101
PubChem CID5283137
KEGG IDC05963
HMDB IDHMDB0003252
CHEBI ID28728
CAYMAN ID10007237
InChIKeyXNRNNGPBEPRNAR-JQBLCGNGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-1
1-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-1
2+/t15-,16-,17-,18+,20?/m0/s1
SMILESC(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
387.02Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.91Molar
Refractivity
101.57