Chemical Components in the PDB

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0SM : Summary

Code

0SM

One-letter code

X

Molecule name

TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM

Synonyms

N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,7S)-4-hydroxy-7-[(1S)-1-hydroxyethyl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits 1.9.2 trimethyl-[2-[[(2S,3S)-2-(octadecanoylamino)-3-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

Formula

C27 H58 N2 O6 P

Formal charge

1

Molecular weight

537.733 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(C)C)O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](C)O
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](C)O

IUPAC InChI

InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-26(25(2)30)24-35-36(32,33)34-23-22-29(3,4)5/h25-26,30H,6-24H2,1-5H3,(H-,28,31,32,33)/p+1/t25-,26-/m0/s1

IUPAC InChI key

HJYAGZCWSLDECN-UIOOFZCWSA-O
0SM

wwPDB Information

Atom count

94 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned