Structure Database (LMSD)

Common Name
2,3,4,5-tetranor-thromboxane B1
Systematic Name
(5R)-4-(2-carboxyethyl)-2,4-dideoxy-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-D-erythro-pentopyranose
Synonyms
  • 2,3,4,5-tetranor-TXB1
  • 2,3,4,5-tetranorthromboxane B1
  • tetranor-TXB1
LM ID
LMFA05000605
Formula
C16H28O6
Exact Mass
Calculate m/z
316.18859
Sum Composition
FOH 16:3;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
AXWSHCHWXXNNKN-GIGVETMCSA-N
InChi (Click to copy)
InChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1
SMILES (Click to copy)
[C@H]1([C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)CCC(O)=O

Other Databases

CHEBI ID
74003
PubChem CID
71581077

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 320.46
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.58
Molar Refractivity 83.20

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Updated at
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