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CHEBI:199979 - Cororubicin

ChEBI IDCHEBI:199979
ChEBI NameCororubicin
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SubmitterMetaboLights
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FormulaC48H62N2O21
Net Charge0
Average Mass1003.017
Monoisotopic Mass1002.38451
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2CC[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
WURCSWURCS=2.0/3,3,2/[ad221m-1a_1-5_1*OC^SC^R(CCCCCC$5/9)O(/8)C(CCCCCC$13/18)C($7/16)C^RC^SCC($15/14)O/21C/21O/20COC/27=O/19=O/12=O(/6)OC^SC^SC^SNC/37C/36$3/35O/34O$4/4C][ad511m-1b_1-5_3*C_3*NO/2=O][ad221m-1a_1-5]/1-2-3/a4-b1_b4-c1
InChIInChI=1S/C48H62N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60H,10-11,14-16H2,1-9H3/t17-,18-,19-,25-,26-,27-,28-,29+,33-,34-,35+,39-,40+,42-,43-,45+,46+,47-,48+/m0/s1
InChIKeyMSWPFMVQHLUEJE-OXOZSMQSSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (8002383)
ChEBI Ontology
Outgoing Relation(s)
Cororubicin (CHEBI:199979) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,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-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
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