Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03030001
Common NameTXA2 (W)
Systematic Name9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
SynonymsThromboxane A2
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
LIPIDBANK IDXPR2001
PubChem Compound ID (CID)5280497
KEGG IDC02198
HMDB IDHMDB01452
CHEBI ID15627
InChIKeyDSNBHJFQCNUKMA-SCKDECHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-1
1-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/
t15-,16+,17+,18-,20+/m0/s1
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1O[C@@H]2C[C@@H](O2)[C@H]1C/C=C\CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
362.07Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.96Molar
Refractivity
98.22    
logo LIPID MAPS is funded by a Wellcome Trust.