EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:204136 - Aeruginoguanidine 98-C

ChEBI IDCHEBI:204136
ChEBI NameAeruginoguanidine 98-C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H67N9O15S3
Net Charge0
Average Mass998.214
Monoisotopic Mass997.39188
SMILESC=C(C)C(O)CC/C(C)=C\CN=C(N)NCCC[C@H](NC)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/C39H67N9O15S3/c1-25(2)17-21-45-38(40)44-20-10-12-32(48(8)37(51)31(42-7)11-9-19-43-39(41)46-22-18-27(5)13-15-33(49)26(3)4)36(50)47-28(6)35(63-66(58,59)60)29-14-16-34(62-65(55,56)57)30(23-29)24-61-64(52,53)54/h14,16-18,23,28,31-33,35,42,49H,3,9-13,15,19-22,24H2,1-2,4-8H3,(H,47,50)(H3,40,44,45)(H3,41,43,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b27-18-/t28-,31+,32+,33?,35+/m1/s1
InChIKeyKCMMTAKLPUUDDC-PWVVLFCASA-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-C (CHEBI:204136) is a dipeptide (CHEBI:46761)
IUPAC Name 
[4-[(1R,2R)-2-[[(2S)-2-[[(2S)-5-[[N'-[(2Z)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-1-sulooxypropyl]-2-(sulooxymethyl)phenyl] hydrogen sulate
Manual XrefsDatabases
8209515ChemSpider