Structure Database (LMSD)

Common Name
2,3-Dinor-TXB1
Systematic Name
9S,11,15S-trihydroxy-2,3-dinor-thrombox-13E-en-1-oic acid
Synonyms
  • 2,3-Dinor-Thromboxane B1
LM ID
LMFA03030012
Formula
C18H32O6
Exact Mass
Calculate m/z
344.21989
Sum Composition
FA 18:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Thromboxanes [FA0303]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Urinary excretion of 2,3-dinor-thromboxane B1, a major metabolite of thromboxane B2 in the rat.,
Prostaglandins, 1994
Pubmed ID: 7938613

String Representations

InChiKey (Click to copy)
LGWCOUWMTAQMQT-QCBHMXSDSA-N
InChi (Click to copy)
InChI=1S/C18H32O6/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/h10-11,13-16,18-20,23H,2-9,12H2,1H3,(H,21,22)/b11-10+/t13-,14-,15-,16+,18?/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](CCCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O

Other Databases

CHEBI ID
165348
PubChem CID
101668701
Cayman ID
10006330

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 355.06
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.36
Molar Refractivity 92.43

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Created at
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Updated at
21st Nov 2024