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Substance Name: Nodularin
RN: 118399-22-7
UNII: 0979BIK2QU
InChIKey: IXBQSRWSVIBXNC-HSKGSTCASA-N

Note

  • Cyclic pentapeptide toxin from Nodularia spumigena AV2.

Molecular Formula

  • C41-H60-N8-O10

Molecular Weight

  • 824.971
 
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Names and Synonyms

Name of Substance

  • Nodularin

Synonyms

  • HSDB 7749
  • Nodularin
  • UNII-0979BIK2QU

Systematic Names

  • Cyclo((Z)-2,3-didehydro-N-methyl-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)
  • Cyclo(L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-gamma-glutamyl-(2Z)-2-(methylamino)-2-butenoyl-(3S)-3-methyl-D-beta-aspartyl)

Registry Numbers

CAS Registry Number

  • 118399-22-7

FDA UNII

  • 0979BIK2QU

System Generated Number

  • 0118399227

Structure Descriptors

InChI

1S/C41H60N8O10/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/h8-11,13-14,16-17,21,24-26,28-30,32,34H,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+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

InChIKey

IXBQSRWSVIBXNC-HSKGSTCASA-N

Smiles

CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)\N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(=O)O)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 60ug/kg (0.06mg/kg)   Chemical Research in Toxicology. Vol. 6, Pg. 151, 1993.