Butyrolactone i 3-sulfate
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Formula: C24H24O10S
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Molecular weight: 504.50
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Smiles: CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OS(=O)(=O)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
Butyrolactone i 3-sulfate
Names
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Mycotoxin name: Butyrolactone i 3-sulfate
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First synonym: Butyrolactone i 3-sulfate
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Synonyms: butyrolactone I 3-sulfate,CHEMBL460464,BDBM50242741,(2R)-2-[3-(3-Methyl-2-butenyl)-4-hydroxybenzyl]-3-(4-hydroxyphenyl)-4-(hydroxysulfonyloxy)-5-oxo-2,5-dihydrofuran-2-carboxylic acid methyl ester
Identifiers / External links
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CAS: 1012860-64-8
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PubChem CID: 24861908
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ChemSpiderID: 23328204
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ChEMBL: CHEMBL460464
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Chemical Entities of Biological Interest (CHEBI): CHEBI:202131
Structure
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Smiles: CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OS(=O)(=O)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
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Isomeric smiles: CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)OS(=O)(=O)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
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Inchi: InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(28)32-3)20(16-7-9-18(25)10-8-16)21(22(27)33-24)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1
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Inchikey: QRQVCSIFYBTLJW-XMMPIXPASA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C24H24O10S
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Molecular weight: 504.50
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Monoisotopic mass: 504.10901813
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Fungi
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Fungi id Species 269 Aspergillus terreus HK10499