CHEBI:204263 - Aeruginosin GH553

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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 GH553
ChEBI ID CHEBI:204263
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H35N3O8
Net Charge 0
Average Mass 553.612
Monoisotopic Mass 553.24242
InChI InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1
InChIKey BUDABURPHLLGEK-MKDQKPEESA-N
SMILES O=C(N)[C@@H]1N(C(=O)[C@H](NC(=O)[C@@H](O)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3)[C@@H]4C[C@H](OC(=O)C)CC[C@@H]4C1
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aeruginosin GH553 (CHEBI:204263) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
Manual Xref Database
28530098 ChemSpider
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