RCSB PDB - FO4 Ligand Summary Page

FO4

sphingomyelin

Created: 2018-04-10
Last modified:  2019-04-10

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Chemical Details

Formal Charge0
Atom Count150
Chiral Atom Count2
Bond Count149
Aromatic Bond Count0
2D diagram of FO4

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Chemical Component Summary

Namesphingomyelin
FormulaC47 H94 N2 O6 P
Molecular Weight814.233
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCC=CC(C(COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChIInChI1.03 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
InChIKeyInChI1.03 NHYQHBPEJLFFSO-QYKFWSDSSA-O