EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:204923 - AB-400

ChEBI IDCHEBI:204923
ChEBI NameAB-400
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48N2O12
Net Charge0
Average Mass664.749
Monoisotopic Mass664.32072
SMILESC[C@@H]1C/C=C\C=C/C=C\C=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(N)=O
InChIInChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)/b4-3-,7-5-,8-6-,11-9?,13-12-/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1
InChIKeyGKGPPFUKCRYAST-YXZZACFTSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (10966079)
ChEBI Ontology
Outgoing Relation(s)
AB-400 (CHEBI:204923) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide