Structure database (LMSD)

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LM IDLMFA03030009
Common Name11-dehydro-TXB3
Systematic Name9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E,17Z-trienoic acid
Synonyms11-dehydro-Thromboxane B3
Exact Mass
366.2042 (neutral)    Calculate m/z:
FormulaC20H30O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID16061115
CAYMAN ID19995
InChIKeyOAHMLWQISGEXBB-XMEKLSCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O6/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1
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SMILES
C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
381.74Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.61Molar
Refractivity
99.97