A8S

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Summary

Name:(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synonyms:(+)-abscisic acid, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
Formula:C15 H20 O4
Formal charge:0
Molecular weight:264.317 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
OpenEye OEToolkits1.6.1(4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
SMILES_CANONICALCACTVS3.352CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
SMILESCACTVS3.352CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
SMILESOpenEye OEToolkits1.7.0CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
InChIInChI1.03InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
InChIKeyInChI1.03JLIDBLDQVAYHNE-YKALOCIXSA-N
169963
PDB entries from 2020-10-14