Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1JKW

Summary
Name:3-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-one
Formula:C22 H26 O7
Formal charge:0
Formula weight:402.438 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3
InChIKeyInChI1.06ZOIAPLVBZQQHCG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O
SMILESCACTVS3.385CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C)O)CC=C(C)C)O)O)C
SMILESOpenEye OEToolkits2.0.7CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C)O)CC=C(C)C)O)O)C

248335

PDB entries from 2026-01-28

PDB statisticsPDBj update infoContact PDBjnumon