compound 6 [Biller et al., 1991]   Click here for help

GtoPdb Ligand ID: 3132

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 123.68
Molecular weight 394.17
XLogP 2.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCOCP(=O)(CP(=O)(O)O)O)CCC=C(CCC=C(C)C)C
Isomeric SMILES C/C(=C\COCP(=O)(CP(=O)(O)O)O)/CC/C=C(\CCC=C(C)C)/C
InChI InChI=1S/C17H32O6P2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-23-13-24(18,19)14-25(20,21)22/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-9-,17-11+
InChI Key NQSFGDNIHNVCHW-KKYJLSSQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{[hydroxy({[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}methyl)phosphoryl]methyl}phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1161372
GtoPdb PubChem SID 135650358
PubChem CID 44370654
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