Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03030008
Common NameTXB1
Systematic Name9S,11,15S-trihydroxy-thrombox-13E-enoic acid
SynonymsThromboxane B1
Exact Mass
372.2512 (neutral)    Calculate m/z:
FormulaC20H36O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID16061114
InChIKeyJSDWWNLTJCCSAV-RLBQWBRQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H36O6/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/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18?,20?/m0/s1
Click to highlight InChI
SMILES
C(CCCCCC[C@@H]1C(/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
389.66Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.14Molar
Refractivity
101.67