Structure database (LMSD)

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LM IDLMFA03030014
Common Name11-Dehydro-thromboxane B2
Systematic Name(5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-
yl]hept-5-enoic acid
Synonyms-
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]
PubChem CID53477781
KEGG IDC05964
HMDB IDHMDB0004242
CHEBI ID28667
InChIKeyKJYIVXDPWBUJBQ-SOGWKEBJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1
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SMILES
O[C@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C/CCCC(=O)O)CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
384.38Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.84Molar
Refractivity
100.06