13S

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Summary

Name:13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
Formula:C18 H32 O4
Formal charge:0
Molecular weight:312.444 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
OpenEye OEToolkits1.5.0(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCCCCCC/C=C\C=C\C(OO)CCCCC
SMILES_CANONICALCACTVS3.341CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O
SMILESCACTVS3.341CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)OO
SMILESOpenEye OEToolkits1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
InChIInChI1.03InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKeyInChI1.03JDSRHVWSAMTSSN-IRQZEAMPSA-N
170172
PDB entries from 2020-10-21