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Substance Name: 3,7-Didesmethylmicrocystin LR
RN: 126268-88-0
InChIKey: PENYTKSZIDPONS-NGLWDUFTSA-N

Note

  • Toxic heptpeptide from an axenic strain of Microcystis aerugenosa, K-139; methyl groups on aspartyl and dehydroalanine moeities of microcystin LR are removed.

Molecular Formula

  • C47-H70-N10-O12

Molecular Weight

  • 967.128
 
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Names and Synonyms

Name of Substance

  • 3,7-Didesmethylmicrocystin LR

Synonym

  • 3,7-Ddmc LR

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 126268-88-0

System Generated Number

  • 0126268880

Structure Descriptors

InChI

1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1

InChIKey

PENYTKSZIDPONS-NGLWDUFTSA-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)CC(C)C)C(=O)O)CCCNC(=N)N)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C