Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

HYF

Summary
Name:4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE
Synonyms:HYPERFORIN
Formula:C35 H52 O4
Formal charge:0
Formula weight:536.785 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
OpenEye OEToolkits1.5.0(1S,2R,3R,5R)-8-hydroxy-2-methyl-3,5,7-tris(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-7-ene-6,9-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1C2(C(O)=C(C(=O)C1(CC(C\C=C(/C)C)C2(C)CC\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(=O)C(C)C
SMILES_CANONICALCACTVS3.341CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O
SMILESCACTVS3.341CC(C)C(=O)[C]12C(=C(CC=C(C)C)C(=O)[C](CC=C(C)C)(C[CH](CC=C(C)C)[C]1(C)CCC=C(C)C)C2=O)O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O
SMILESOpenEye OEToolkits1.5.0CC(C)C(=O)C12C(=C(C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O
InChIInChI1.03InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1
InChIKeyInChI1.03IWBJJCOKGLUQIZ-OJCNYLSASA-N

219515

PDB entries from 2024-05-08

PDB statisticsPDBj update infoContact PDBjnumon