Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

CN5

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
Synonyms:CARDIOLIPIN
Formula:C26 H52 O13 P2
Formal charge:0
Formula weight:634.631 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
OpenEye OEToolkits1.5.03-[[(2S)-3-(3-acetyloxypropoxy-hydroxy-phosphoryl)oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxypropyl pentadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCCCOP(=O)(OCC(O)COP(=O)(O)OCCCOC(=O)C)O)CCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCC(=O)OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=O)OCCCOC(C)=O
SMILESCACTVS3.341CCCCCCCCCCCCCCC(=O)OCCCO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OCCCOC(C)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P@](=O)(O)OCCCOC(=O)C)O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(COP(=O)(O)OCCCOC(=O)C)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03UKWPDXFRXMWSMQ-VWLOTQADSA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon