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CHEBI:213726 - Demycarosyl-3D-beta-D-digitoxosyl-mithramycin

ChEBI IDCHEBI:213726
ChEBI NameDemycarosyl-3D-beta-D-digitoxosyl-mithramycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H74O24
Net Charge0
Average Mass1071.129
Monoisotopic Mass1070.45700
SMILESCO[C@H](C(=O)[C@@H](O)[C@@H](C)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@H](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][ad222m-1b_1-5]/1-1-1-2-3/a1n2-b1n1*1O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^SC^SCC^SC^RC/20O/19O/18=O/17OC/16C^SO*2/27C($8/7)O/30=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C51H74O24/c1-17-29(71-35-14-30(44(59)21(5)68-35)72-33-12-27(53)42(57)19(3)66-33)11-25-9-24-10-26(50(65-8)49(64)41(56)18(2)52)51(48(63)39(24)47(62)38(25)40(17)55)75-37-16-32(46(61)23(7)70-37)74-36-15-31(45(60)22(6)69-36)73-34-13-28(54)43(58)20(4)67-34/h9,11,18-23,26-28,30-37,41-46,50-62H,10,12-16H2,1-8H3/t18-,19-,20-,21-,22-,23-,26+,27-,28+,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,46-,50+,51+/m1/s1
InChIKeyKFNMIACXDPOGJG-ZUVCJMAKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces argillaceus (ncbitaxon:41951) - PubMed (18197601)
ChEBI Ontology
Outgoing Relation(s)
Demycarosyl-3D-beta-D-digitoxosyl-mithramycin (CHEBI:213726) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
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