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7E0

Summary
Name:trichothecene
Synonyms:(11beta)-12,13-epoxytrichothec-9-ene
Formula:C15 H22 O2
Formal charge:0
Formula weight:234.334 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(11beta)-12,13-epoxytrichothec-9-ene
OpenEye OEToolkits2.0.6(1~{R},2~{R},7~{R},9~{R},12~{S})-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1=CC2OC3CCC(C2(CC1)C)(C34CO4)C
InChIInChI1.03InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyInChI1.03LZAJKCZTKKKZNT-QMIVOQANSA-N
SMILES_CANONICALCACTVS3.385CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4
SMILESCACTVS3.385CC1=C[CH]2O[CH]3CC[C](C)([C]2(C)CC1)[C]34CO4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C
SMILESOpenEye OEToolkits2.0.6CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C

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건을2024-07-17부터공개중

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