CHEBI:198477 - Aeruginosin 98-C

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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 98-C
ChEBI ID CHEBI:198477
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H45BrN6O9S
Net Charge 0
Average Mass 733.680
Monoisotopic Mass 732.21521
InChI InChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18+,19-,21+,22+,24-,25-/m1/s1
InChIKey JDIQMZJCZUMKHX-SBEPJQGCSA-N
SMILES BrC1=C(O)C=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
Cyanobacterium (NCBI:txid102234) See: DOI
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 98-C (CHEBI:198477) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2S,3aS,6R,7aS)-1-[(2R,3R)-2-[[(2R)-3-(3-bromo-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
9977735 ChemSpider
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