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CHEBI:234131 - mithramycin SDK

ChEBI IDCHEBI:234131
ChEBI Namemithramycin SDK
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SubmitterFlyBase
DownloadsMolfile
FormulaC51H72O23
Net Charge0
Average Mass1053.114
Monoisotopic Mass1052.44644
SMILES[H][C@]1(O[C@]2([H])C[C@]([H])(O[C@]3([H])C[C@]([H])(O[C@]4([H])C(=O)c5c(cc6cc(O[C@@]7([H])C[C@@]([H])(O[C@@]8([H])C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O8)[C@]([H])(O)[C@@]([H])(C)O7)c(C)c(O)c6c5O)C[C@@]4([H])[C@]([H])(OC)C(=O)C(C)=O)O[C@]([H])(C)[C@@]3([H])O)O[C@]([H])(C)[C@]2([H])O)C[C@](C)(O)[C@]([H])(O)[C@@]([H])(C)O1
WURCSWURCS=2.0/3,5,4/[ad122m-1b_1-5][ad112m-1b_1-5][ad622m-1b_1-5_3*C]/1-1-1-2-3/a1n2-b1n1*1O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^SC^SCCC/19=O/18=O/17OC/16C^SO*2/25C($8/7)O/28=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C51H72O23/c1-18-29(70-34-14-30(43(57)21(4)66-34)71-33-13-28(53)42(56)20(3)65-33)12-26-10-25-11-27(48(64-9)41(55)19(2)52)49(47(61)39(25)46(60)38(26)40(18)54)74-36-16-31(44(58)23(6)68-36)72-35-15-32(45(59)22(5)67-35)73-37-17-51(8,63)50(62)24(7)69-37/h10,12,20-24,27-28,30-37,42-45,48-50,53-54,56-60,62-63H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44-,45+,48+,49+,50-,51+/m1/s1
InChIKeyVBBQWKLBPKLXGJ-IIHQHQNCSA-N
ChEBI Ontology
Outgoing Relation(s)
mithramycin SDK (CHEBI:234131) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(1S)-1-[(2S,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-1-methoxybutane-2,3-dione
Citations