Structure database (LMSD)

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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]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
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
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