LIPID MAPS

Structure Database (LMSD)

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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

344.219891

Sum Composition

FA 18:2;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View spectra on LIPID MAPS Standard Spectra DB

Classification

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

Updated at

21st Nov 2024