CHEBI:206856 - Keyicin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Keyicin
ChEBI ID CHEBI:206856
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C75H108N4O34
Net Charge 0
Average Mass 1609.683
Monoisotopic Mass 1608.68450
InChI InChI=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
InChIKey HPKUSNRYJXTEEY-UYCPWEGOSA-N
SMILES O=[N+]([O-])[C@@]1([C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](C2)O)C)[C@@H](O[C@@H](C1)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]4[C@@]5(O[C@@H](OC6=C5C=C(O)C7=C6C(=O)C8=C(C(O)=C9[C@@H](O[C@@H]%10O[C@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](O[C@H]%12O[C@H]([C@@H](O[C@@H]%13O[C@H]([C@@H](O)[C@H](C%13)O)C)[C@@](C%12)([N+](=O)[O-])C)C)[C@H](C%11)O)C)[C@H](C%10)N(C)C)C)C[C@@]([C@@H](C9=C8)C(=O)OC)(O)C)C7=O)[C@H]([C@@H]4N(C)C)O)C)O[C@@H]3C)C)C
Metabolite of Species Details
Micromonosporaspecies (NCBI:txid1876) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via anthracycline )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
62765037 ChemSpider
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