CHEBI:197845 - Aeruginosin GE730

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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 GE730
ChEBI ID CHEBI:197845
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H44Br2N6O6
Net Charge 0
Average Mass 732.515
Monoisotopic Mass 730.16891
InChI InChI=1S/C29H44Br2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChIKey HLHFYIIZYTUCEC-GPSFYHMWSA-N
SMILES BrC1=C(O)C(Br)=CC(=C1)C[C@@H](O)C(=O)N[C@@H](C(=O)N2[C@@H]3[C@@H](CC[C@H](C3)O)C[C@H]2C(=O)NCCCCN=C(N)N)[C@H](CC)C
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 GE730 (CHEBI:197845) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual Xref Database
28650731 ChemSpider
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