EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:2413 - acetylblasticidin S

ChEBI IDCHEBI:2413
ChEBI Nameacetylblasticidin S
Stars
DefinitionA member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated.
Last Modified23 January 2015
DownloadsMolfile
FormulaC19H28N8O6
Net Charge0
Average Mass464.483
Monoisotopic Mass464.21318
SMILESCC(=O)N[C@@H](CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O
InChIInChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1
InChIKeyKKMQGSAQSNGBOY-RKLWJJNISA-N
Roles Classification
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
acetylblasticidin S (CHEBI:2413) has functional parent blasticidin S (CHEBI:15353)
acetylblasticidin S (CHEBI:2413) is a acetamide (CHEBI:27856)
acetylblasticidin S (CHEBI:2413) is a blasticidin (CHEBI:22905)
acetylblasticidin S (CHEBI:2413) is a guanidines (CHEBI:24436)
acetylblasticidin S (CHEBI:2413) is a oxacycle (CHEBI:38104)
IUPAC Name 
1-(4-{[(3S)-3-acetamido-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranuronosyl)-4-aminopyrimidin-2(1H)-one
Synonym  Source
Acetylblasticidin SKEGG COMPOUND
Manual XrefsDatabases
C02808KEGG COMPOUND
Registry NumbersSources
Reaxys:8522748Reaxys
Citations