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CHEBI:213522 - Aeruginosin NAL2

ChEBI IDCHEBI:213522
ChEBI NameAeruginosin NAL2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46N6O6
Net Charge0
Average Mass586.734
Monoisotopic Mass586.34788
SMILESCCCCCC(=O)N[C@@H](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/C30H46N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,18,20-21,23-26,38-39H,2-7,10,13-17H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1
InChIKeyNYGVGDLVEMUBNK-ZHYXHTNASA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena AV1 (ncbitaxon:284707) - PubMed (24040002)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin NAL2 (CHEBI:213522) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide