Structure database (LMSD)

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LM IDLMFA03030012
Common Name2,3-Dinor-TXB1
Systematic Name9S,11,15S-trihydroxy-2,3-dinor-thrombox-13E-en-1-oic acid
Synonyms2,3-Dinor-Thromboxane B1
Exact Mass
342.2406 (neutral)    Calculate m/z:
FormulaC19H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassThromboxanes [FA0303]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID52921884
InChIKeyURVGHNOQCRQJTD-MELXFHLESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H34O5/c1-2-3-4-7-15(20)11-10-14-12-16(21)13-18(22)17(14)8-5-6-9-19(23)24/h10-11,14-18,20-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16?,17+,18-/m0/s1
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SMILES
C1[C@H](O)[C@H](CCCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)CC1O
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StatusActive
ReferencesUrinary excretion of 2,3-dinor-thromboxane B1,
a major metabolite of thromboxane B2 in the rat.
CHIABRANDO C., CORADA M., BACHI A., FANELLI R.
Prostaglandins
1994, vol. 47, no6, pp. 409-422
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
363.57Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.74Molar
Refractivity
95.16