compound 4 [PMID: 8576905]   Click here for help

GtoPdb Ligand ID: 3129

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 138.58
Molecular weight 405.15
XLogP 3.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=CCCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])CCC=C(CCC=C(C)C)C
Isomeric SMILES C/C(=C\CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])/CC/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C18H33O6PS/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h9-10,13,18H,5-8,11-12,14H2,1-4H3,(H2,19,20,21)(H,22,23,24)/p-3/b16-10+,17-13+
InChI Key GAGCDEGBGYUQJJ-QKXOVSGLSA-K
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5E,9E)-6,10,14-trimethyl-1-phosphonatopentadeca-5,9,13-triene-1-sulfonate
Database Links Click here for help
ChEMBL Ligand CHEMBL1205865
GtoPdb PubChem SID 135649830
PubChem CID 56947060
Search Google for chemical match using the InChIKey GAGCDEGBGYUQJJ-QKXOVSGLSA-K
Search Google for chemicals with the same backbone GAGCDEGBGYUQJJ
Search UniChem for chemical match using the InChIKey GAGCDEGBGYUQJJ-QKXOVSGLSA-K
Search UniChem for chemicals with the same backbone GAGCDEGBGYUQJJ