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CHEBI:212838 - Pseudoaeruginosin NS1

ChEBI IDCHEBI:212838
ChEBI NamePseudoaeruginosin NS1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42N6O5
Net Charge0
Average Mass530.670
Monoisotopic Mass530.32167
SMILESCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C27H42N6O5/c1-3-4-5-8-24(36)32-22(15-19-9-11-21(35)12-10-19)26(38)33-16-18(2)14-23(33)25(37)31-20(17-34)7-6-13-30-27(28)29/h9-12,17-18,20,22-23,35H,3-8,13-16H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18-,20?,22-,23-/m0/s1
InChIKeyULFMNSXBTYDMFI-JLWWHIBLSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena AV1 (ncbitaxon:284707) - PubMed (25419633)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Pseudoaeruginosin NS1 (CHEBI:212838) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide