Molecule

[Asp3,DMAdda5,Dhb7]MC‐LR

AlkaPlorer ID: AK327211

Synonym: None

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

Structure

SMILES: C/C=C1\N=C(O)CC[C@H](C(=O)O)N=C(O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@H](C(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](C)N=C1O

InChI: InChI=1S/C47H70N10O12/c1-8-31-42(63)51-29(7)41(62)56-35(21-25(2)3)44(65)57-36(46(68)69)24-39(60)53-33(15-12-20-50-47(48)49)43(64)54-32(28(6)40(61)55-34(45(66)67)18-19-38(59)52-31)17-16-26(4)22-27(5)37(58)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,25,27-29,32-37,58H,12,15,18-21,23-24H2,1-7H3,(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+,31-8-/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1

InChIKey: UYJLVJJFDLREAV-LWOOJXIGSA-N

Reference

LC-MS Analysis with Thiol Derivatization to Differentiate [Dhb7]- from [Mdha7]-Microcystins: Analysis of Cyanobacterial Blooms, Planktothrix Cultures and European Crayfish from Lake Steinsfjorden, Norway

PubChem CID: 146684749

LOTUS: LTS0233923

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NPAtlas: NPA028723

Source

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

Properties Information

Molecule Weight: 967.1349999999996

TPSA？: 384.8600000000001

MolLogP？: 5.857970000000007

Number of H-Donors: 13

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi