EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:40588 - AERUGINOSIN 98-B

Default Structure
ChEBI IDCHEBI:40588
ChEBI NameAERUGINOSIN 98-B
Stars
DownloadsMolfile
FormulaC29H46N6O9S
Net Charge0
Average Mass654.787
Monoisotopic Mass654.30470
SMILES[H]/N=C(\N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(OS(=O)(=O)O[H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H]
InChIInChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1
InChIKeyWZVRXEOKWMIDDV-HTKJFTDNSA-N
ChEBI Ontology
Outgoing Relation(s)
AERUGINOSIN 98-B (CHEBI:40588) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(2S,3aS,6R,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-preferred name)PDBeChem
AERUGINOSIN 98-BPDBeChem
Manual XrefsDatabases
AEBPDBeChem