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Cristatin a

  • Formula: C29H37N3O2

  • Molecular weight: 459.60

  • Smiles: CC1C(=O)NC(=CC2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)C(=O)N1

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Cristatin a

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

  • Mycotoxin name: Cristatin a

  • First synonym: Cristatin a

  • Synonyms: Cristatin A,Cyclo-alanyl-6,7-disiopentenyl-2-(1\',1\'-dimethylallyl-8-(Z)-ene-tryptophan,3-[2-(1,1-Dimethyl-allyl)-6,7-bis-(3-methyl-but-2-enyl)-1H-indol-3-ylmethylene]-6-methyl-piperazine-2,5-dione

Identifiers / External links

  • CAS: 16-24-2,22-15-1,14-11-1,12-10-1

  • PubChem CID: 10321984

  • ChemSpiderID: 552273

Structure

  • Smiles: CC1C(=O)NC(=CC2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)C(=O)N1

  • Isomeric smiles: CC1C(=O)N/C(=C\C2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1

  • Inchi: InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-13-20(12-10-17(2)3)21(25(22)32-26)14-11-18(4)5/h9-11,13,15-16,19,32H,1,12,14H2,2-8H3,(H,30,34)(H,31,33)/b24-16-

  • Inchikey: RERRWNNFPWXUTC-JLPGSUDCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C29H37N3O2

  • Molecular weight: 459.60

  • Monoisotopic mass: 459.28857743

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