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Substance Name: Toxin III, cyanobacterium
RN: 118389-25-6
InChIKey: UWKDRDKCWDBPNK-WXJJDZFKSA-N

Note

  • From M. aeruginosa.

Molecular Formula

  • C47-H71-N13-O12

Molecular Weight

  • 1010.1569
 
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Names and Synonyms

Name of Substance

  • Toxin III, cyanobacterium

Synonym

  • Cyclo-ala-arg-isoasp-arg-adda-isoglu-dehydroalanine

Systematic Name

  • Cyclo(2,3-didehydroalanyl-D-alanyl-L-arginyl-D-beta-aspartyl-L-arginyl-(E,E)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodicanoyl-D-gamma-glutamyl)

Registry Numbers

CAS Registry Number

  • 118389-25-6

System Generated Number

  • 0118389256

Structure Descriptors

InChI

1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1

InChIKey

UWKDRDKCWDBPNK-WXJJDZFKSA-N

Smiles

C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCNC(=N)N)C(=O)O)CCCNC(=N)N)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C