Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:34:45 UTC
Update Date2022-08-31 06:17:56 UTC
Metabolite IDMMDBc0001312
Metabolite Identification
Common NameRoseorubicin B
DescriptionRoseorubicin B belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Roseorubicin B is a very strong basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC36H48N2O11
Average Mass684.783
Monoisotopic Mass684.325810374
IUPAC Name7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional Name7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
CAS Registry NumberNot Available
SMILES
CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(C(O)C(C)O2)N(C)C)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O
InChI Identifier
InChI=1S/C36H48N2O11/c1-8-36(45)13-12-19-26(33(44)28-27(31(19)42)32(43)25-18(30(28)41)10-9-11-22(25)39)35(36)49-24-15-21(38(6)7)34(17(3)47-24)48-23-14-20(37(4)5)29(40)16(2)46-23/h9-11,16-17,20-21,23-24,29,34-35,39-40,42,44-45H,8,12-15H2,1-7H3
InChI KeyARWQKOSWMQNCLS-UHFFFAOYSA-N