Structure Database (LMSD)

Common Name
TXB1
Systematic Name
9S,11,15S-trihydroxy-thrombox-13E-enoic acid
Synonyms
  • Thromboxane B1
LM ID
LMFA03030008
Formula
C20H36O6
Exact Mass
Calculate m/z
372.25119
Sum Composition
FA 20:2;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Homo sapiens (#9606)
Mammalia (#40674)
Metabolism of 8,11,14-eicosatrienoic acid in human platelets.,
Biochim Biophys Acta, 1976
Pubmed ID: 952987

String Representations

InChiKey (Click to copy)
JSDWWNLTJCCSAV-VZBVYBAISA-N
InChi (Click to copy)
InChI=1S/C20H36O6/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/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1
SMILES (Click to copy)
C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O

Other Databases

PubChem CID
71668258
Cayman ID
10006610

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 389.66
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.14
Molar Refractivity 101.67

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Created at
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Updated at
26th Aug 2024