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OVA

Summary
Name:3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
Synonyms:OVALICIN
Formula:C16 H26 O5
Formal charge:0
Formula weight:298.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexanone
OpenEye OEToolkits1.5.0(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2
SMILES_CANONICALCACTVS3.341CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C
SMILESCACTVS3.341CO[CH]1C(=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C
SMILESOpenEye OEToolkits1.5.0CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C
InChIInChI1.03InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyInChI1.03UOXVFQCRPDLSFN-DGXTUMSLSA-N

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PDB entries from 2024-08-07

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