DJ3

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Summary

Name:5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
Formula:C20 H30 O3
Formal charge:0
Molecular weight:318.45 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChIKeyInChI1.03UFPQIRYSPUYQHK-WAQVJNLQSA-N
SMILES_CANONICALCACTVS3.385CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O
SMILESCACTVS3.385CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O
SMILESOpenEye OEToolkits2.0.6CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)O
170172
PDB entries from 2020-10-21