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CHEBI:213511 - Aeruginosin NAL3

ChEBI IDCHEBI:213511
ChEBI NameAeruginosin NAL3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50N6O6
Net Charge0
Average Mass614.788
Monoisotopic Mass614.37918
SMILESCCCCCCCC(=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/C32H50N6O6/c1-2-3-4-5-6-9-29(42)37-26(17-21-10-13-24(40)14-11-21)31(44)38-27-19-25(41)15-12-22(27)18-28(38)30(43)36-23(20-39)8-7-16-35-32(33)34/h10-11,13-14,20,22-23,25-28,40-41H,2-9,12,15-19H2,1H3,(H,36,43)(H,37,42)(H4,33,34,35)/t22-,23?,25?,26-,27-,28-/m0/s1
InChIKeyVXNDIAFIQMKCRY-NOSOXJMZSA-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 NAL3 (CHEBI:213511) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide