Structure database (LMSD)

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LM IDLMFA03030003
Common Name2,3-Dinor-TXB2
Systematic Name9S,11,15S-trihydroxy-2,3-dinor-thromboxa-5Z,13E-dien-1-oic acid
Synonyms2,3-Dinor-Thromboxane B2
Exact Mass
342.2042 (neutral)    Calculate m/z:
FormulaC18H30O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR2111
PubChem CID5283138
HMDB IDHMDB0002904
CHEBI ID89991
CAYMAN ID19050
InChIKeyRJHNVFKNIJQTQF-LMIBIYGPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1
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SMILES
C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
352.42Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.13Molar
Refractivity
92.34