Logo Anses
Logo Interreg

brassicicolin a

  • Formula: C32H48N2O14

  • Molecular weight: 684.70

  • Smiles: CC(C)C(C#N)C(=O)OC(COC(=O)C(C(C)C)O)C(C(C(COC(=O)C(C(C)C)O)OC(=O)C(C#N)C(C)C)OC(=O)C)OC(=O)C

Download

brassicicolin a

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

Names

  • Mycotoxin name: brassicicolin a

  • First synonym: None

  • Synonyms: brassicicolin A

Identifiers / External links

Structure

  • Smiles: CC(C)C(C#N)C(=O)OC(COC(=O)C(C(C)C)O)C(C(C(COC(=O)C(C(C)C)O)OC(=O)C(C#N)C(C)C)OC(=O)C)OC(=O)C

  • Isomeric smiles: CC(C)[C@H](C(=O)OC[C@H]([C@H]([C@@H]([C@@H](COC(=O)[C@@H](C(C)C)O)OC(=O)C(C#N)C(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C#N)C(C)C)O

  • Inchi: InChI=1S/C32H48N2O14/c1-15(2)21(11-33)29(39)47-23(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)24(14-44-32(42)26(38)18(7)8)48-30(40)22(12-34)16(3)4/h15-18,21-28,37-38H,13-14H2,1-10H3/t21?,22?,23-,24-,25-,26-,27-,28-/m1/s1

  • Inchikey: HNNIVTHBHPWRRF-YOFCDJDLSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H48N2O14

  • Molecular weight: 684.70

  • Monoisotopic mass: 684.31055421

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Endpoint Tool Value Unit Comments Reference

Fungi