thromboxane A2   

GtoPdb Ligand ID: 4482

Abbreviated name: TXA2
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 75.99
Molecular weight 352.22
XLogP 4.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1OC2CC(C1CC=CCCCC(=O)O)O2)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1O[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2)O
InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1
InChI Key DSNBHJFQCNUKMA-SCKDECHMSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1S,2S,3R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-4,7-dioxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Database Links
CAS Registry No. 57576-52-0
ChEBI CHEBI:15627
GtoPdb PubChem SID 135651577
PubChem CID 5280497
Search Google for chemical match using the InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-N
Search Google for chemicals with the same backbone DSNBHJFQCNUKMA
Search UniChem for chemical match using the InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-N
Search UniChem for chemicals with the same backbone DSNBHJFQCNUKMA
Wikipedia Thromboxane_A2