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Aspereline e

  • Formula: C45H80N10O12

  • Molecular weight: 953.20

  • Smiles: CCC(C)C(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)N1CCCC1CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C

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Aspereline e

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

  • Mycotoxin name: Aspereline e

  • First synonym: Aspereline e

  • Synonyms: aspereline E

Identifiers / External links

Structure

  • Smiles: CCC(C)C(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)N1CCCC1CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C

  • Isomeric smiles: CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO)NC(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C

  • Inchi: InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27-,28-,29-,30-/m0/s1

  • Inchikey: RSDUGRUZONMYBE-BJNPORTCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C45H80N10O12

  • Molecular weight: 953.20

  • Monoisotopic mass: 952.59571803

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