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Aquastatin a

  • Formula: C36H52O12

  • Molecular weight: 676.80

  • Smiles: CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O

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Aquastatin a

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Aquastatin a

  • First synonym: Aquastatin a

  • Synonyms: Aquastatin A,153821-50-2,2-hydroxy-4-[2-hydroxy-6-pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid,DTXSID40934850,4-{[4-(Hexopyranosyloxy)-2-hydroxy-6-pentadecylbenzoyl]oxy}-2-hydroxy-6-methylbenzoic acid

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Structure

  • Smiles: CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O

  • Isomeric smiles: CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O

  • Inchi: InChI=1S/C36H52O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18-25(47-36-33(42)32(41)31(40)28(21-37)48-36)20-27(39)30(23)35(45)46-24-17-22(2)29(34(43)44)26(38)19-24/h17-20,28,31-33,36-42H,3-16,21H2,1-2H3,(H,43,44)/t28-,31+,32+,33-,36-/m1/s1

  • Inchikey: PAQGKQJWHLLQLF-DIARTVEHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C36H52O12

  • Molecular weight: 676.80

  • Monoisotopic mass: 676.34587709

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