Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA03030001
Common Name	TXA2 (W)
Systematic Name	9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
Synonyms	Thromboxane A2
Exact Mass	352.2250 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H32O5
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Thromboxanes [FA0303]
LIPIDBANK ID	XPR2001
PubChem CID	5280497
KEGG ID	C02198
HMDB ID	HMDB0001452
CHEBI ID	15627
SWISSLIPIDS ID	SLM:000390041
InChIKey	DSNBHJFQCNUKMA-SCKDECHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=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
SMILES	C(O)(=O)CCC/C=C\C[C@H]1[C@H]2O[C@@H](O[C@@H]1/C=C/[C@@H](O)CCCCC)C2
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 25 Rings 3 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 362.07 Topological Polar Surface Area 80.13 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 5   logP 4.96 Molar Refractivity 98.22