CHEBI:199443 - Aeruginosin GE766

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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 GE766
ChEBI ID CHEBI:199443
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H44BrClN6O9S
Net Charge 0
Average Mass 768.120
Monoisotopic Mass 766.17624
InChI InChI=1S/C29H44BrClN6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChIKey WGFZRUTWFMYTPD-GPSFYHMWSA-N
SMILES BrC1=C(O)C(Cl)=CC(=C1)C[C@@H](O)C(=O)N[C@@H](C(=O)N2[C@@H]3[C@@H](CC[C@H](C3)OS(=O)(=O)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 GE766 (CHEBI:199443) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate
Manual Xref Database
28648664 ChemSpider
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