Structure database (LMSD)

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LM IDLMFA03030016
Common NameThromboxane B3
Systematic Name(5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-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 CID6438711
HMDB IDHMDB0005099
InChIKeyOYPPJMLKAYYWHH-OHVJZDGFSA-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/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+
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SMILES
O1C(CC(C(C/C=C/CCCC(=O)O)C1/C=C/C(C/C=C/CC)O)O)O
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Ion mobilityView Ion mobility data
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