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CHEBI:202173 - Aeruginoguanidine 98-A

ChEBI IDCHEBI:202173
ChEBI NameAeruginoguanidine 98-A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H67N9O14S3
Net Charge0
Average Mass982.215
Monoisotopic Mass981.39696
SMILESCN[C@@H](CCCNC(N)=NC/C=C(/C)CCC=C(C)C)C(=O)N(C)[C@@H](CCCNC(N)=NCC=C(C)C)C(=O)N[C@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1
InChIInChI=1S/C39H67N9O14S3/c1-26(2)12-9-13-28(5)19-23-46-39(41)43-20-10-14-32(42-7)37(50)48(8)33(15-11-21-44-38(40)45-22-18-27(3)4)36(49)47-29(6)35(62-65(57,58)59)30-16-17-34(61-64(54,55)56)31(24-30)25-60-63(51,52)53/h12,16-19,24,29,32-33,35,42H,9-11,13-15,20-23,25H2,1-8H3,(H,47,49)(H3,40,44,45)(H3,41,43,46)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b28-19-/t29-,32+,33+,35+/m1/s1
InChIKeyFZNIATZASYIKQE-KRJWMNQKSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-98 (ncbitaxon:267869) - DOI (10.1016/s0040-4020(02)00870-0)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginoguanidine 98-A (CHEBI:202173) is a peptide (CHEBI:16670)
IUPAC Name 
[4-[(1R,2R)-2-[[(2S)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-1-sulooxypropyl]-2-(sulooxymethyl)phenyl] hydrogen sulate
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