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CHEBI:199858 - Roseorubicin A

ChEBI IDCHEBI:199858
ChEBI NameRoseorubicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N2O18
Net Charge0
Average Mass1043.214
Monoisotopic Mass1042.52496
SMILESCC[C@@]1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C54H78N2O18/c1-11-54(64)20-19-30-43(49(63)45-44(47(30)61)48(62)42-29(46(45)60)13-12-14-34(42)58)53(54)74-40-22-32(56(9)10)50(27(5)68-40)72-39-21-31(55(7)8)51(26(4)67-39)73-41-23-35(59)52(28(6)69-41)71-38-18-16-36(25(3)66-38)70-37-17-15-33(57)24(2)65-37/h12-14,24-28,31-33,35-41,50-53,57-59,61,63-64H,11,15-23H2,1-10H3/t24?,25?,26?,27?,28?,31?,32?,33?,35?,36?,37?,38?,39?,40?,41?,50?,51?,52?,53?,54-/m1/s1
InChIKeyIWFXKTHFKLCDQJ-UBZQIQMRSA-N
Species of MetaboliteComponentSourceComments
Actinomyces (ncbitaxon:1654) - PubMed (468727)
ChEBI Ontology
Outgoing Relation(s)
Roseorubicin A (CHEBI:199858) is a quinone (CHEBI:36141)
Roseorubicin A (CHEBI:199858) is a tetracenes (CHEBI:51270)
IUPAC Name 
(9R)-10-[4-(dimethylamino)-5-[4-(dimethylamino)-5-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione