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Nodularin

AlkaPlorer ID: AK007481

Synonym: None

IUPAC Name: (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

Structure

SMILES: C/C=C1/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@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C

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InChI: InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

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InChIKey: IXBQSRWSVIBXNC-HSKGSTCASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Nodularia spumigena Nodularia Aphanizomenonaceae Nostocales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 824.977

TPSA？: 296.40000000000003

MolLogP？: 4.543770000000007

Number of H-Donors: 9

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information