EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214436 - Cinerubin R

ChEBI IDCHEBI:214436
ChEBI NameCinerubin R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H51NO15
Net Charge0
Average Mass809.862
Monoisotopic Mass809.32587
SMILESCC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CCC(OC4C=CC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C42H51NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-11,13,15,18-20,23,27-31,36,40,45-46,48,51H,8,12,14,16-17H2,1-7H3/t18?,19?,20?,23?,27?,28-,29?,30?,31?,36-,40?,42+/m0/s1
InChIKeyHIMMZWQWBNOPJH-PUVRDKBCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (1473987)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Cinerubin R (CHEBI:214436) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R,4S)-4-[4-(dimethylamino)-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual XrefsDatabases
78445184ChemSpider