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CHEBI:223129 - Saframycin R

ChEBI IDCHEBI:223129
ChEBI NameSaframycin R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H34N4O10
Net Charge0
Average Mass622.631
Monoisotopic Mass622.22749
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)C(C)=O)N1[C@@H](C#N)[C@@H]3Cc4c(O)c(C)c(OC)c(OC(=O)CO)c4[C@H]([C@@H]1C2)N3C
InChIInChI=1S/C31H34N4O10/c1-12-25(39)15-8-18-24-23-16(26(40)13(2)29(44-6)30(23)45-21(38)11-36)7-17(34(24)4)19(9-32)35(18)20(10-33-31(42)14(3)37)22(15)27(41)28(12)43-5/h17-20,24,36,40H,7-8,10-11H2,1-6H3,(H,33,42)/t17-,18-,19-,20-,24-/m0/s1
InChIKeyGATZXGIUISULHU-HPGFDKJQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7166536)
ChEBI Ontology
Outgoing Relation(s)
Saframycin R (CHEBI:223129) is a benzazocine (CHEBI:39307)
IUPAC Name 
[(1R,2S,10R,12R,13S)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate
Manual XrefsDatabases
16738396ChemSpider