CHEBI:212831 - Pseudoaeruginosin NS2

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pseudoaeruginosin NS2
ChEBI ID CHEBI:212831
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44N6O5
Net Charge 0
Average Mass 532.686
Monoisotopic Mass 532.33732
InChI InChI=1S/C27H44N6O5/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/h9-12,18,20,22-23,34-35H,3-8,13-17H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18-,20?,22-,23-/m0/s1
InChIKey FWZWNDYYSSVPMN-JLWWHIBLSA-N
SMILES O=C(NC(CO)CCCN=C(N)N)[C@H]1N(C(=O)[C@@H](NC(=O)CCCCC)CC2=CC=C(O)C=C2)C[C@H](C1)C
Metabolite of Species Details
Nodulariaspeciesmigena AV1 (NCBI:txid284707) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pseudoaeruginosin NS2 (CHEBI:212831) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
(2S,4S)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide