11-dehydro-thromboxane B2   

GtoPdb Ligand ID: 4484

Synonyms: 11-dehydro-TXB2
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 104.06
Molecular weight 368.22
XLogP 3.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1OC(=O)CC(C1CC=CCCCC(=O)O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
InChI 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
InChI Key KJYIVXDPWBUJBQ-UHHGALCXSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
Synonyms
11-dehydro-TXB2
Database Links
CAS Registry No. 67910-12-7 (source: Scifinder)
ChEBI CHEBI:28667
ChEMBL Ligand CHEMBL1405272
GtoPdb PubChem SID 135651596
PubChem CID 5280891
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Wikipedia 11-Dehydrothromboxane B2