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Aspergilone b

  • Formula: C39H40O6

  • Molecular weight: 604.70

  • Smiles: CC1C(OC=C2C1=C(C(=O)C(C2=O)(CC3=CC=CC=C3)CC4(C(=O)C(=C5C(C(OC=C5C4=O)C)C)C)CC6=CC=CC=C6)C)C

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Aspergilone b

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

Names

  • Mycotoxin name: Aspergilone b

  • First synonym: Aspergilone b

  • Synonyms: Aspergilone B,CHEMBL1643134

Identifiers / External links

Structure

  • Smiles: CC1C(OC=C2C1=C(C(=O)C(C2=O)(CC3=CC=CC=C3)CC4(C(=O)C(=C5C(C(OC=C5C4=O)C)C)C)CC6=CC=CC=C6)C)C

  • Isomeric smiles: C[C@H]1[C@@H](OC=C2C1=C(C(=O)[C@](C2=O)(CC3=CC=CC=C3)C[C@]4(C(=O)C(=C5[C@H]([C@@H](OC=C5C4=O)C)C)C)CC6=CC=CC=C6)C)C

  • Inchi: InChI=1S/C39H40O6/c1-22-26(5)44-19-30-32(22)24(3)34(40)38(36(30)42,17-28-13-9-7-10-14-28)21-39(18-29-15-11-8-12-16-29)35(41)25(4)33-23(2)27(6)45-20-31(33)37(39)43/h7-16,19-20,22-23,26-27H,17-18,21H2,1-6H3/t22-,23-,26-,27-,38-,39-/m0/s1

  • Inchikey: ZABFMNJNXWCHSA-KSGLQAFKSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C39H40O6

  • Molecular weight: 604.70

  • Monoisotopic mass: 604.28248899

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