Chemical Components in the PDB

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CDN : Summary

Code

CDN

One-letter code

X

Molecule name

CARDIOLIPIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-{[(1S)-1-hydroxyhexyl]oxy}-2-{[(1R)-1-hydroxypentadecyl]oxy}propyl (5R,8R,10S)-2,5,10-trihydroxy-8-({[(1S)-1-hydroxytridecyl]oxy}methyl)-5-oxido-4,6,9-trioxa-5-phosphatetracos-1-yl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R)-3-(1-hydroxyhexoxy)-2-(1-hydroxypentadecoxy)propyl] [(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(1-hydroxypentadecoxy)-3-(1-hydroxytridecoxy)propoxy]phosphoryl]oxy-propyl] hydrogen phosphate

Formula

C58 H120 O17 P2

Formal charge

0

Molecular weight

1151.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCC)OCC(O)COP(=O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCC)O
SMILES CACTVS 3.341 CCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCCCCCC)O[CH](O)CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(O)OC(COC(CCCCC)O)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(CCCCCCCCCCCC)O)OC(CCCCCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)CCCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](O)CCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(O)O[C@H](COC(CCCCC)O)CO[P@@](=O)(O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(CCCCCCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCC)O)O

IUPAC InChI

InChI=1S/C58H120O17P2/c1-5-9-13-16-19-22-25-27-30-33-36-40-44-57(62)74-53(48-68-55(60)42-38-12-8-4)50-72-76(64,65)70-46-52(59)47-71-77(66,67)73-51-54(49-69-56(61)43-39-35-32-29-24-21-18-15-11-7-3)75-58(63)45-41-37-34-31-28-26-23-20-17-14-10-6-2/h52-63H,5-51H2,1-4H3,(H,64,65)(H,66,67)/t52-,53+,54+,55?,56?,57?,58-/m0/s1

IUPAC InChI key

GKRASOJOCMJQMF-DUXRJKJQSA-N
CDN

wwPDB Information

Atom count

197 (77 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned