CN5

(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate

Created: 2008-04-28
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count3
Bond Count92
Aromatic Bond Count0
2D diagram of CN5
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Chemical Component Summary

Name(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
SynonymsCARDIOLIPIN
Systematic Name (OpenEye OEToolkits)3-[[(2S)-3-(3-acetyloxypropoxy-hydroxy-phosphoryl)oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxypropyl pentadecanoate
FormulaC26 H52 O13 P2
Molecular Weight634.631
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCCCOP(=O)(OCC(O)COP(=O)(O)OCCCOC(=O)C)O)CCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCC(=O)OCCCO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OCCCOC(C)=O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(COP(=O)(O)OCCCOC(=O)C)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCC(=O)OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=O)OCCCOC(C)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P@](=O)(O)OCCCOC(=O)C)O
InChIInChI1.03 InChI=1S/C26H52O13P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(29)35-19-16-21-37-41(32,33)39-23-25(28)22-38-40(30,31)36-20-15-18-34-24(2)27/h25,28H,3-23H2,1-2H3,(H,30,31)(H,32,33)/t25-/m0/s1
InChIKeyInChI1.03 UKWPDXFRXMWSMQ-VWLOTQADSA-N

Related Resource References

Resource NameReference
PubChem 24779688