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(Q83017515)
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Rupestonic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
guaiane sesquiterpenoid
1 reference
based on heuristic
inferred from SMILES
mass
248.1412445
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₅H₂₀O₃
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
C=C(C(=O)O)C1CCC(C)C2CC(=O)C(C)=C2C1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C=C(C(=O)O)[C@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m0/s1
0 references
InChIKey
ZFHSKBJBODQVBX-UWJYBYFXSA-N
0 references
CAS Registry Number
115473-63-7
0 references
DSSTox substance ID
DTXSID90151111
0 references
DSSTOX compound identifier
DTXCID1073602
0 references
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