PDB Chemical Component LSP

Ideal Model

Chemical Description

Name (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN-1-AMINIUM 4-OXIDE
Synonyms 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Formula C7 H17 N O7 P
Formal charge 1
Molecular weight 258.186 g/mol
Component type NON-POLYMER

Chemical features

Atom count 33
Chiral atom count 2
Chiral atoms P C2
Bond count 32
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (4S,7S)-4,7-dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide
Systematic name (OpenEye OEToolkits) 2-[[(2S)-3-acetyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethylazanium

Chemical Descriptors

Stereo SMILES (CACTVS) CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]
SMILES (CACTVS) CC(=O)OC[CH](O)CO[P](O)(=O)OCC[NH3+]
Stereo SMILES (OpenEye) CC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[NH3+])O
InChI descriptor InChI=1/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1/fC7H17NO7P/h8,11H/q+1
InChIKey descriptor CWRILEGKIAOYKP-ZRCAIVBBDC

Status Information

Last modified 2008-10-14
Created 2006-02-01
Release status REL
Model PDB code 2DDE
Processing site RCSB