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Substance Name: Dihydronodularin
RN: 146109-35-5
InChIKey: RLFXWEJNSCUBRW-ASMFZGAFSA-N

Note

  • Alpha-(methylamino)dehydrobutyric acid residue of nodularin has been reduced to alpha-(methylamino)butyric acid.

Molecular Formula

  • C41-H62-N8-O10

Molecular Weight

  • 826.987
 
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Names and Synonyms

Name of Substance

  • Dihydronodularin

Synonym

  • (D-MeAbu5)nodularin

Systematic Name

  • Cyclo(N-methyl-D-2-aminobutanoyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-gamma-glutamyl)

Registry Numbers

CAS Registry Number

  • 146109-35-5

System Generated Number

  • 0146109355

Structure Descriptors

InChI

1S/C41H62N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h9-11,13-14,16-17,21,24-26,28-32,34H,8,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+

InChIKey

RLFXWEJNSCUBRW-ASMFZGAFSA-N

Smiles

N1(C)C(CC[C@@H](NC([C@@H](C)[C@@H](\C=C\C(=C\[C@@H]([C@@H](OC)Cc2ccccc2)C)C)NC([C@@H](CCCNC(N)=N)NC([C@@H]([C@@H](NC([C@@H]1CC)=O)C(O)=O)C)=O)=O)=O)C(=O)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150ug/kg (0.15mg/kg)   Chemical Research in Toxicology. Vol. 6, Pg. 151, 1993.