A9S

(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Created:	2013-02-27
Last modified:	2013-07-24

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1 entries where A9S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	0

2D diagram of A9S

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Chemical Component Summary
Name	(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Systematic Name (OpenEye OEToolkits)	(2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
Formula	C₁₅ H₂₀ O₄
Molecular Weight	264.317
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
SMILES	CACTVS	3.370	CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Canonical SMILES	CACTVS	3.370	CC(/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
InChI	InChI	1.03	InChI=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-/m0/s1
InChIKey	InChI	1.03	JLIDBLDQVAYHNE-QHFMCZIYSA-N

Related Resource References

Resource Name	Reference
PubChem	643732
ChEBI	CHEBI:28937

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