CHEBI:213675 - Aeruginosin KB676

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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 Aeruginosin KB676
ChEBI ID CHEBI:213675
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H52N6O6
Net Charge 0
Average Mass 676.859
Monoisotopic Mass 676.39483
InChI InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1
InChIKey VUIOUJILJQINJJ-VDVPGJEISA-N
SMILES O=C(NCCCCN(C(=N)N)CC=C(C)C)[C@H]1N(C(=O)[C@H](NC(=O)[C@H](O)CC2=CC=C(O)C=C2)CC3=CC=CC=C3)[C@H]4C[C@@H](O)CC[C@H]4C1
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 Aeruginosin KB676 (CHEBI:213675) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
(2S,3aS,6S,7aS)-N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide