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CHEBI:226290 - Aeruginoguanidine 98-B

ChEBI IDCHEBI:226290
ChEBI NameAeruginoguanidine 98-B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H59N9O14S3
Net Charge0
Average Mass914.096
Monoisotopic Mass913.33436
SMILESCN[C@@H](CCCNC(N)=NC/C=C(/C)CCC=C(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)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/C34H59N9O14S3/c1-22(2)10-7-11-23(3)16-19-41-34(37)40-18-8-12-27(38-5)32(45)43(6)28(13-9-17-39-33(35)36)31(44)42-24(4)30(57-60(52,53)54)25-14-15-29(56-59(49,50)51)26(20-25)21-55-58(46,47)48/h10,14-16,20,24,27-28,30,38H,7-9,11-13,17-19,21H2,1-6H3,(H,42,44)(H4,35,36,39)(H3,37,40,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b23-16-/t24-,27+,28+,30+/m1/s1
InChIKeyIHRXSAMVVJTBKE-JDFJJDLRSA-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-B (CHEBI:226290) is a dipeptide (CHEBI:46761)
IUPAC Name 
[4-[(1R,2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]pentanoyl]amino]-1-sulooxypropyl]-2-(sulooxymethyl)phenyl] hydrogen sulate
Manual XrefsDatabases
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