Structure Database (LMSD)

Common Name
11-dehydro-TXB3
Systematic Name
9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E,17Z-trienoic acid
Synonyms
  • 11-dehydro-Thromboxane B3
LM ID
LMFA03030009
Formula
Exact Mass
Calculate m/z
366.204241
Sum Composition
Status
Curated

Classification

Biological Context

11-dehydro Thromboxane B3 (11-dehydro TXB3) is a urinary metabolite of TXA3 in humans with enhanced dietary intake of EPA.1

This information has been provided by Cayman Chemical

References

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of 11-dehydrothromboxane B3 in human urine after administration of eicosapentaenoic acid.,
Biomed Environ Mass Spectrom, 1990
Pubmed ID: 2357490

String Representations

InChiKey (Click to copy)
OAHMLWQISGEXBB-XMEKLSCHSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 381.74
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.61
Molar Refractivity 99.97

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