LIPID MAPS

Structure Database (LMSD)

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Common Name

2,3-Dinor-TXB2

Systematic Name

9S,11,15S-trihydroxy-2,3-dinor-thromboxa-5Z,13E-dien-1-oic acid

Synonyms

2,3-Dinor-Thromboxane B2

LM ID

LMFA03030003

Formula

C₁₈H₃₀O₆

Exact Mass

Calculate m/z

342.20424

Sum Composition

FA 18:3;O4

Status

Active

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Main

Classification

String Representations

InChiKey (Click to copy)

RJHNVFKNIJQTQF-LMIBIYGPSA-N

InChi (Click to copy)

InChI=1S/C18H30O6/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/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Metabolism of thromboxane B2 in man. Identification of the major urinary metabolite.,
J Biol Chem, 1977

Pubmed ID: 914816

Other Databases

HMDB ID

HMDB0002904

CHEBI ID

89991

LIPIDBANK ID

XPR2111

PubChem CID

5283138

Cayman ID

19050

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 1

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 352.42

Topological Polar Surface Area 109.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 3.13

Molar Refractivity 92.34

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