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OCB

Summary
Name:OCTANOYLCARNITINE
Synonyms:3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM
Formula:C15 H30 N O4
Formal charge:1
Formula weight:288.403 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium
OpenEye OEToolkits1.5.0[(2R)-4-hydroxy-2-octanoyloxy-4-oxo-butyl]-trimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C
SMILES_CANONICALCACTVS3.341CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
SMILESCACTVS3.341CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI1.03InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
InChIKeyInChI1.03CXTATJFJDMJMIY-CYBMUJFWSA-O

218853

PDB entries from 2024-04-24

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