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CHEBI:214830 - Aeruginosin 602

ChEBI IDCHEBI:214830
ChEBI NameAeruginosin 602
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46N6O7
Net Charge0
Average Mass602.733
Monoisotopic Mass602.34280
SMILESCC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(=O)NC(C=O)CCCN=C(N)N)C[C@@H]2CCC(O)C[C@@H]21
InChIInChI=1S/C30H46N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,16-17,19-20,22-26,38-40H,3-4,7,10-15H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20?,22?,23+,24-,25+,26+/m0/s1
InChIKeyTWDUPWHWAGIVAS-JZFUDOPHSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (16678305)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 602 (CHEBI:214830) is a leucine derivative (CHEBI:47003)
IUPAC Name 
(2R,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide