EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223068 - Decilorubicin

ChEBI IDCHEBI:223068
ChEBI NameDecilorubicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H82N4O26
Net Charge0
Average Mass1275.318
Monoisotopic Mass1274.52173
SMILESCO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](N(C)C)[C@H](O)[C@H]5Oc6c(ccc7c6C(=O)c6c(O)c8c(c(O)c6C7=O)[C@@H](O[C@H]6C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O6)C[C@](C)(O)C8)[C@]4(C)O5)C[C@]3(C)[N+](=O)[O-])C[C@@]2(C)[N+](=O)[O-])O[C@H](C)[C@@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C60H82N4O26/c1-24-45(68)31(61(9)10)18-36(80-24)84-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)89-56-50(73)44(62(11)12)55(60(30,8)90-56)88-39-23-59(7,64(77)78)54(27(4)83-39)87-38-22-58(6,63(75)76)53(26(3)82-38)86-37-19-32(79-13)51(25(2)81-37)85-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23H2,1-13H3,(H,65,66)/t24-,25-,26+,27-,31-,32-,33+,36+,37+,38+,39+,44+,45+,50+,51+,53-,54+,55-,56+,57-,58-,59+,60+/m1/s1
InChIKeyREJZVZSFWFSPHT-CVDRQPDJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (6853375)
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)
Decilorubicin (CHEBI:223068) is a anthracycline (CHEBI:48120)
IUPAC Name 
4-[(2R,3S,4R,6S)-6-[(2S,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid
Manual XrefsDatabases
78443055ChemSpider