Chemical Components in the PDB

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FO4 : Summary

Code

FO4

One-letter code

X

Molecule name

sphingomyelin

Systematic names

Not Assigned

Formula

C47 H94 N2 O6 P

Formal charge

0

Molecular weight

814.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCC=CC(C(COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

IUPAC InChI

InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50,52H,6-19,22-37,39,41-44H2,1-5H3/q-1/p+1/b21-20-,40-38+/t45-,46+/m0/s1

IUPAC InChI key

NHYQHBPEJLFFSO-QYKFWSDSSA-O
FO4

wwPDB Information

Atom count

150 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-10

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned