Structure database (LMSD)

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LM IDLMFA03030013
Common Name11-dehydro-2,3-dinor-TXB2
Systematic Name2,3-dinor-9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E-dien-1-oic acid
Synonyms-
Exact Mass
340.1886 (neutral)    Calculate m/z:
FormulaC18H28O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID35024530
CAYMAN ID19510
InChIKeyPJAAKFHMQLYVGV-YCEKRRLLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O6/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/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/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)OC1=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
349.78Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.06Molar
Refractivity
90.83