PDB Chemical Component DSU

Ideal Model

Chemical Description

Name ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
Formula C22 H40 O12
Formal charge 0
Molecular weight 496.546 g/mol
Component type NON-POLYMER

Chemical features

Atom count 74
Chiral atom count 9
Chiral atoms C5' C4' C3' C2' C1 C5 C4 C3 C2
Bond count 75
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-2-yl]methyl decanoate (non-preferred name)
Systematic name (OpenEye OEToolkits) [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxy-oxan-2-yl]oxy-oxolan-2-yl]methyl decanoate

Chemical Descriptors

Stereo SMILES (CACTVS) CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SMILES (CACTVS) CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
Stereo SMILES (OpenEye) CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O
InChI descriptor InChI=1/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1
InChIKey descriptor GCKKEFVHVGTJPT-PZOSHJPSBP

Status Information

Last modified 2008-10-14
Created 2005-12-29
Release status REL
Model PDB code 2FCT
Processing site RCSB