Structure database (LMSD)

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LM IDLMFA03030006
Common NameTXB3
Systematic Name9S,11,15S-trihydroxy-thromboxa-5Z,13E,17Z-trien-1-oic acid
SynonymsThromboxane B3
Exact Mass
368.2199 (neutral)    Calculate m/z:
FormulaC20H32O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR2102
PubChem CID5283140
CAYMAN ID19990
InChIKeyOYPPJMLKAYYWHH-NXJDUNGTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-1
1-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-
,13-12+/t15-,16-,17-,18+,20?/m0/s1
SMILESC([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
384.38Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.69Molar
Refractivity
101.48