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Search term: ZYZCGGRZINLQBL-GWRQVWKTSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Microcystin LR | C49H74N10O12

Microcystin LR

  • Molecular FormulaC49H74N10O12
  • Average mass995.172 Da
  • Monoisotopic mass994.548767 Da
  • ChemSpider ID393078

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3E,5R,6E,8S,9E,11R,12S,13E,15S,16E,18S,19S,20E,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19- tetramethyl-2-methylen-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaen-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(3E,5R,6E,8S,9E,11R,12S,13E,15S,16E,18S,19S,20E,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19- tetramethyl-2-methylene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid [ACD/IUPAC Name]
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylen-3,6,9,13,16,20,25-heptaox o-1,4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptao xo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid, 15-[3-[(aminoiminomethyl)amino]propyl]-3,6,9,13,16,20-hexahydroxy-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-ph enyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-8-(2-methylpropyl)-25-oxo-, (3E,5R,6E,8S,9E,11R,12S,13E,15S,16E,18S,19S,20E,22R)- [ACD/Index Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[(aminoiminomethyl)amino]propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2 -methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8S,11R,12S,15S,18S,19S,22R)- [ACD/Index Name]
101043-37-2 [RN]
200-659-6 [EINECS]
Acide (3E,5R,6E,8S,9E,11R,12S,13E,15S,16E,18S,19S,20E,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,5, 12,19-tétraméthyl-2-méthylène-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaène-11,22-dicarboxylique [French] [ACD/IUPAC Name]
Acide (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,5,12,19-tétraméthyl-2-méthylène-3,6,9,13,16,20,25- heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EQ8332842Y [DBID]
C05371 [DBID]
UNII:EQ8332842Y [DBID]
UNII-EQ8332842Y [DBID]
  • Miscellaneous

    • Chemical Class:

      A microcystin consisting of <stereo>D</stereo>-alanyl, <stereo>L</stereo>-leucyl, (3<stereo>S</stereo>)-3-methyl-<stereo>D</stereo>-<locant>beta</locant>-aspartyl,<stereo>L</stereo>-arginyl, 2<stereo> S</stereo>,3<stereo>S</stereo>,4<stereo>E</stereo>,6<stereo>E</stereo>,8<stereo>S</stereo>,9<stereo>S</stereo>)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, <stereo>D</ste reo>-<locant>gamma</locant>-glutamyl, and 2,3-didehydro-<element>N</element>-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium <ital>Microcystis aeruginosa</it al>, it is the most studied of the microcystins. ChEBI CHEBI:6925
      A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2; S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl , and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6925
      A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. ChEBI CHEBI:6925

    • Bio Activity:

      Biochemical assay reagents MedChem Express HY-P0072
      Biochemical Reagent; MedChem Express HY-P0072
      Microcystin-LR inhibits protein phosphatase type 1 and type 2A (PP1 and PP2A) activities in the cytoplasm of liver cells. Microcystin-LR is a toxin produced by cyanobacteria. It is the most toxic of the microcystins. Microcystins are small nonribosomal peptides.Microcystins are cyclic heptapeptides. MedChem Express HY-P0072

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 261.4±0.5 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 341 Å2
Polarizability: 103.6±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 766.0±7.0 cm3

Click to predict properties on the Chemicalize site


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