CHEBI:223129 - Saframycin R

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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 Saframycin R
ChEBI ID CHEBI:223129
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H34N4O10
Net Charge 0
Average Mass 622.631
Monoisotopic Mass 622.22749
InChI InChI=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
InChIKey GATZXGIUISULHU-HPGFDKJQSA-N
SMILES O=C1C(OC)=C(C(=O)C2=C1[C@@H](N3[C@@H](C#N)[C@@H]4CC=5C([C@H]([C@@H]3C2)N4C)=C(OC(=O)CO)C(OC)=C(C)C5O)CNC(=O)C(=O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
16738396 ChemSpider
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