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Enniatin A2

  • Formula: C36H63N3O9

  • Molecular weight: 681.90

  • Smiles: CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)C(C)CC)C)C(C)C

  • Type: Cyclodepsipeptide

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Enniatin A2

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

  • Mycotoxin name: Enniatin A2

  • First synonym: None

  • Synonyms: Enniatin A2,(3S,6R,9S,12R,15S,18R)-3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone,CHEBI:216436,AKOS040735811

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Structure

  • Smiles: CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)C(C)CC)C)C(C)C

  • Isomeric smiles: CCC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)C(C)CC)C)C(C)C

  • Inchi: InChI=1S/C36H63N3O9/c1-16-23(11)26-35(44)47-28(20(5)6)31(40)37(13)25(18-19(3)4)34(43)46-29(21(7)8)32(41)38(14)27(24(12)17-2)36(45)48-30(22(9)10)33(42)39(26)15/h19-30H,16-18H2,1-15H3/t23?,24?,25-,26-,27-,28+,29+,30+/m0/s1

  • Inchikey: VMUDDRIYPOJBCX-NVNMXTJUSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C36H63N3O9

  • Molecular weight: 681.90

  • Monoisotopic mass: 681.4564306

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