Molecule

[ADMAdda5]MC‐RR

AlkaPlorer ID: AK073518

Synonym: None

IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Structure

SMILES: C=C1C(O)=N[C@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](C(=O)O)[C@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(C)=O)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C

InChI: InChI=1S/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/m0/s1

InChIKey: XRUQQFIWAFYUJA-SXWZSMJNSA-N

Reference

Liquid chromatography coupled to quadruple time‐of‐flight tandem mass spectrometry for microcystin analysis in freshwaters: method performances and characterisation of a novel variant of microcystin‐RR

PubChem CID: 146684855

LOTUS: LTS0040534

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NPAtlas: NPA028836

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Planktothrix rubescens	Planktothrix	Microcoleaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 1066.2279999999996

TPSA？: 440.55000000000007

MolLogP？: 4.003740000000014

Number of H-Donors: 14

Number of H-Acceptors: 13

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi