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Substance Name: (Asp(3)-admaadda(5))microcystin-lhar
RN: 141663-36-7
InChIKey: WJEBNDAWEAQNLR-KDMHZOGOSA-N

Note

  • Cyclic heptapeptide heptatoxin from Nostoc sp. strain 152.

Molecular Formula

  • C50-H74-N10-O13

Molecular Weight

  • 1023.19
 
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Names and Synonyms

Name of Substance

  • (Asp(3)-admaadda(5))microcystin-lhar

Synonyms

  • 4-D-beta-Aspartic acid-5-(N6-(aminoiminomethyl)-L-lysin)-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)cyanoginosin LA
  • A-Admaadda-M-lhar

Systematic Name

  • Cyanoginosin LA, 4-D-beta-aspartic acid-5-(N6-(aminoiminomethyl)-L-lysin)-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)-

Registry Numbers

CAS Registry Number

  • 141663-36-7

System Generated Number

  • 0141663367

Structure Descriptors

InChI

1S/C50H74N10O13/c1-27(2)23-38-47(68)59-39(49(71)72)26-41(62)55-36(17-13-14-22-53-50(51)52)46(67)56-35(19-18-28(3)24-29(4)40(73-33(8)61)25-34-15-11-10-12-16-34)30(5)43(64)57-37(48(69)70)20-21-42(63)60(9)32(7)45(66)54-31(6)44(65)58-38/h10-12,15-16,18-19,24,27,29-31,35-40H,7,13-14,17,20-23,25-26H2,1-6,8-9H3,(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31+,35-,36-,37+,38-,39+,40-/m0/s1

InChIKey

WJEBNDAWEAQNLR-KDMHZOGOSA-N

Smiles

c1(ccccc1)C[C@H](OC(C)=O)[C@H](\C=[C@](\C=C\[C@H]1[C@@H](C(N[C@@H](C(=O)O)CCC(N(C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CC(N[C@@H](CCCCNC(N)=N)C(N1)=O)=O)C(=O)O)CC(C)C)C)=O)=O)C)C)C