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(Q105182730)
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English
2-[[6-(3,7-dimethylocta-2,6-dienyl)-1,1,5,8-tetraoxo-3,4-dihydro-2H-1lambda6,4-benzothiazin-7-yl]amino]ethanesulfonic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
alkaloid
0 references
mass
472.133793236
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₀H₂₈N₂O₇S₂
0 references
canonical SMILES
O=C1C=2NCCS(=O)(=O)C2C(=O)C(NCCS(=O)(=O)O)=C1CC=C(C)CCC=C(C)C
0 references
found in taxon
Aplidium conicum
1 reference
stated in
Isolation and Structure Determination of Aplidinones A-C from the Mediterranean AscidianAplidium conicum: A Successful Regiochemistry Assignment by Quantum Mechanical13C NMR Chemical Shift Calculations
Identifiers
InChI
InChI=1S/C20H28N2O7S2/c1-13(2)5-4-6-14(3)7-8-15-16(21-10-12-31(27,28)29)19(24)20-17(18(15)23)22-9-11-30(20,25)26/h5,7,21-22H,4,6,8-12H2,1-3H3,(H,27,28,29)
0 references
InChIKey
NORRIZIRZPQYEY-UHFFFAOYSA-N
0 references
PubChem CID
72997376
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NORRIZIRZPQYEY-UHFFFAOYSA-N
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