Structure Database (LMSD)

Common Name
11-dehydro-TXB2
Systematic Name
9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E-dien-1-oic acid
Synonyms
  • 11-dehydro-Thromboxane B2
LM ID
LMFA03030004
Formula
C20H32O6
Exact Mass
Calculate m/z
368.21989
Sum Composition
FA 20:4;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]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of 11-dehydro-TXB2 as a suitable parameter for monitoring thromboxane production in the human.,
Prostaglandins, 1986
Pubmed ID: 3755250

String Representations

InChiKey (Click to copy)
KJYIVXDPWBUJBQ-UHHGALCXSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O

Other Databases

KEGG ID
C05964
HMDB ID
HMDB04242
CHEBI ID
28667
LIPIDBANK ID
XPR2121
PubChem CID
5280891
Cayman ID
19500
GuidePharm ID
4484

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 384.38
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.84
Molar Refractivity 100.06

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Updated at
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