PDB Chemical Component AGA

Ideal Model

Chemical Description

Name (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
Synonyms PHOSPHATIDYL GLYCEROL
Formula C19 H36 O10 P
Formal charge -1
Molecular weight 455.457 g/mol
Component type NON-POLYMER

Chemical features

Atom count 66
Chiral atom count 2
Chiral atoms C2 C5
Bond count 65
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (2S)-2,3-dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate
Systematic name (OpenEye OEToolkits) [(2S)-2,3-dihydroxypropyl] [(2R)-2-octanoyloxy-3-pentanoyloxy-propyl] phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO
SMILES (CACTVS) CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-])(=O)OC[CH](O)CO
Stereo SMILES (OpenEye) CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@](=O)([O-])OC[C@H](CO)O
InChI descriptor InChI=1/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1/fC19H36O10P/q-1
InChIKey descriptor UQSXQYRZHMGKIE-RKQHMMCWDG

Status Information

Last modified 2008-10-14
Created 2003-08-21
Release status REL
Model PDB code 1Q16
Processing site RCSB