Structure database (LMSD)

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LM IDLMFA03030005
Common NameTXA3
Systematic Name9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E,17Z-trien-1-oic acid
SynonymsThromboxane A3
Exact Mass
350.2093 (neutral)    Calculate m/z:
FormulaC20H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDXPR2002
PubChem CID5283139
InChIKeyNMZKLLJQNNTBRJ-OIXZZONUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O5/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/h3-4,6-7,12-13,15-18,20-21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13
-12+/t15-,16+,17+,18-,20+/m0/s1
SMILESC([C@H]1[C@H]2O[C@@H](O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)C2)/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
359.43Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.74Molar
Refractivity
98.13