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CHEBI:213346 - Demycarosyl-mithramycin

ChEBI IDCHEBI:213346
ChEBI NameDemycarosyl-mithramycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70O23
Net Charge0
Average Mass1027.076
Monoisotopic Mass1026.43079
SMILESCO[C@H](C(=O)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[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^SCO/18=O/17OC/16C^SO*2/23C($8/7)O/26=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C49H70O23/c1-17-27(68-32-13-28(40(53)19(3)64-32)69-31-12-26(50)39(52)18(2)63-31)11-24-9-23-10-25(46(62-8)48(59)60)45(44(57)37(23)43(56)36(24)38(17)51)72-34-15-29(41(54)21(5)66-34)70-33-14-30(42(55)20(4)65-33)71-35-16-49(7,61)47(58)22(6)67-35/h9,11,18-22,25-26,28-35,39-42,45-47,50-56,58,61H,10,12-16H2,1-8H3,(H,59,60)/t18-,19-,20-,21-,22-,25-,26-,28-,29-,30-,31+,32+,33+,34+,35+,39-,40-,41-,42+,45+,46+,47-,49+/m1/s1
InChIKeyZXQJLBCJKMFMOL-KJKGEEEGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces argillaceus (ncbitaxon:41951) - PubMed (12733914)
ChEBI Ontology
Outgoing Relation(s)
Demycarosyl-mithramycin (CHEBI:213346) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S)-2-[(2R,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]-2-methoxyacetic acid
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