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CHEBI:206856 - Keyicin

ChEBI IDCHEBI:206856
ChEBI NameKeyicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC75H108N4O34
Net Charge0
Average Mass1609.683
Monoisotopic Mass1608.68450
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@@H]4C[C@H](O)[C@H](O[C@@H]5C[C@@](C)([N+](=O)[O-])[C@H](O[C@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](C)O4)[C@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O[C@@H]2C[C@H](O)[C@H](O[C@@H]3C[C@](C)([N+](=O)[O-])[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O
InChIInChI=1S/C75H108N4O34/c1-27-57(85)39(81)20-46(98-27)109-67-32(6)103-49(25-72(67,8)78(93)94)107-64-30(4)101-45(22-41(64)83)106-63-29(3)100-44(19-37(63)76(12)13)105-43-24-74(10,92)55(70(91)97-16)34-17-35-52(60(88)51(34)43)61(89)53-38(80)18-36-66(54(53)59(35)87)112-71-62(90)56(77(14)15)69(75(36,11)113-71)111-48-23-42(84)65(31(5)102-48)108-50-26-73(9,79(95)96)68(33(7)104-50)110-47-21-40(82)58(86)28(2)99-47/h17-18,27-33,37,39-50,55-58,62-65,67-69,71,80-86,88,90,92H,19-26H2,1-16H3/t27-,28-,29-,30+,31+,32-,33-,37-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50+,55-,56-,57+,58+,62-,63+,64+,65+,67+,68+,69-,71+,72+,73-,74-,75+/m0/s1
InChIKeyHPKUSNRYJXTEEY-UYCPWEGOSA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies (ncbitaxon:1876) - PubMed (29121465)
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)
Keyicin (CHEBI:206856) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,10S,12S,13R,21R,22S,23S,24S)-24-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,4S,5S,6S)-5-[(2R,4S,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
Manual XrefsDatabases
62765037ChemSpider