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TMC-2A

  • Formula: C28H34N4O9

  • Molecular weight: 570.60

  • Smiles: COC1=C(C=C2CC(N(CC2=C1O)C(=O)C(CC3=CNC4=CC=CC=C43)N)C(=O)NC(CC(CO)CO)C(=O)O)O

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TMC-2A

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

  • Mycotoxin name: TMC-2A

  • First synonym: None

  • Synonyms: TMC-2A,(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid,CHEMBL285145,CHEBI:199513

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Structure

  • Smiles: COC1=C(C=C2CC(N(CC2=C1O)C(=O)C(CC3=CNC4=CC=CC=C43)N)C(=O)NC(CC(CO)CO)C(=O)O)O

  • Isomeric smiles: COC1=C(C=C2C[C@H](N(CC2=C1O)C(=O)[C@H](CC3=CNC4=CC=CC=C43)N)C(=O)N[C@@H](CC(CO)CO)C(=O)O)O

  • Inchi: InChI=1S/C28H34N4O9/c1-41-25-23(35)9-15-8-22(26(37)31-21(28(39)40)6-14(12-33)13-34)32(11-18(15)24(25)36)27(38)19(29)7-16-10-30-20-5-3-2-4-17(16)20/h2-5,9-10,14,19,21-22,30,33-36H,6-8,11-13,29H2,1H3,(H,31,37)(H,39,40)/t19-,21-,22-/m0/s1

  • Inchikey: ODKDMMTXTVCCLJ-BVSLBCMMSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C28H34N4O9

  • Molecular weight: 570.60

  • Monoisotopic mass: 570.23257867

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