CDN

CARDIOLIPIN

Created:	2003-01-20
Last modified:	2011-06-04

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4 entries where CDN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	197
Chiral Atom Count	9
Bond Count	196
Aromatic Bond Count	0

2D diagram of CDN

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Chemical Component Summary
Name	CARDIOLIPIN
Systematic Name (OpenEye OEToolkits)	[(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
Molecular Weight	1,151.511
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GKRASOJOCMJQMF-DUXRJKJQSA-N

Related Resource References

Resource Name	Reference
PubChem	5287899

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