BKC

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Summary

Name:Bongkrekic acid
Synonyms:Bongkrek acid
Formula:C28 H38 O7
Formal charge:0
Molecular weight:486.597 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{E},4~{Z},6~{R},8~{Z},10~{E},14~{E},17~{S},18~{E},20~{Z})-20-(2-hydroxy-2-oxoethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1
InChIKeyInChI1.03SHCXABJSXUACKU-WUTQZGRKSA-N
SMILES_CANONICALCACTVS3.385CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C\C(O)=O)\C(C)=C/C=C(\C)C(O)=O
SMILESCACTVS3.385CO[CH](CC=CC=CCCC=CC[CH](C)C=CC(CC(O)=O)=CC(O)=O)C(C)=CC=C(C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H](C/C=C/CC/C=C/C=C\C[C@H](/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(=C\C(=O)O)/CC(=O)O
SMILESOpenEye OEToolkits2.0.6CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O
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