EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:41141 - BIS-DAUNORUBICIN

Default Structure
ChEBI IDCHEBI:41141
ChEBI NameBIS-DAUNORUBICIN
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC62H66N2O20
Net Charge+2
Average Mass1159.204
Monoisotopic Mass1158.41980
SMILES[H]Oc1c2c(c(O[H])c3c1C([H])([H])[C@@](O[H])(C(=O)C([H])([H])[H])C([H])([H])[C@]3([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])([N+]([H])([H])C([H])([H])c3c([H])c([H])c(C([H])([H])[N+]([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@]5([H])c6c(O[H])c7c(c(O[H])c6C([H])([H])[C@@](O[H])(C(=O)C([H])([H])[H])C5([H])[H])C(=O)c5c([H])c([H])c([H])c(OC([H])([H])[H])c5C7=O)C([H])([H])[C@]4([H])O[H])c([H])c3[H])[C@@]([H])(O[H])C1([H])[H])C(=O)c1c(OC([H])([H])[H])c([H])c([H])c([H])c1C2=O
InChIInChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1
InChIKeyCRXRBKHVHUKITD-MJSRGEEMSA-P
ChEBI Ontology
Outgoing Relation(s)
BIS-DAUNORUBICIN (CHEBI:41141) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)PDBeChem
BIS-DAUNORUBICINPDBeChem
Manual XrefsDatabases
BNRPDBeChem