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(Q83109018)
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English
Butanedioic acid, mono(1,2,3,6a,9a,11-hexahydro-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-3-yl) ester, (3S-(3alpha,6aalpha,9aalpha))-
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
aflatoxins
1 reference
based on heuristic
inferred from SMILES
mass
428.0743467119999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₁H₁₆O₁₀
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canonical SMILES
COc1cc2c(c3oc(=O)c4c(c13)C(OC(=O)CCC(=O)O)CC4=O)C1C=COC1O2
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
COC1=C2C3=C(C(=O)C[C@@H]3OC(=O)CCC(=O)O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
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Identifiers
InChI
InChI=1S/C21H16O10/c1-27-10-7-12-15(8-4-5-28-21(8)30-12)19-18(10)17-11(29-14(25)3-2-13(23)24)6-9(22)16(17)20(26)31-19/h4-5,7-8,11,21H,2-3,6H2,1H3,(H,23,24)/t8-,11-,21+/m0/s1
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InChIKey
VKKLXWDQQNCHAY-PZLHRIISSA-N
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CAS Registry Number
78261-83-3
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PubChem CID
157181
1 reference
matched by identifier from
InChIKey
InChIKey
VKKLXWDQQNCHAY-PZLHRIISSA-N
UniChem compound ID
59350936
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID40228923
1 reference
matched by identifier from
InChIKey
InChIKey
VKKLXWDQQNCHAY-PZLHRIISSA-N
DSSTOX compound identifier
DTXCID90151414
0 references
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