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CHEBI:224820 - Demethylchromomycin A3

ChEBI IDCHEBI:224820
ChEBI NameDemethylchromomycin A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H80O26
Net Charge0
Average Mass1169.230
Monoisotopic Mass1168.49378
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](OC(C)=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](OC(C)=O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@H](C)O1
WURCSWURCS=2.0/5,5,4/[ad221m-1a_1-5][ad221m-1b_1-5_4*OCC/3=O][ad211m-1b_1-5][ad112m-1b_1-5][ad522m-1a_1-5_3*C_4*OCC/3=O]/1-2-3-4-5/a1n2-b1n1*1O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^RC^SCC^RC^RC/20O/19O/18=O/17OC/16C^RO*2/27C($8/7)O/30=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C56H80O26/c1-20-33(78-39-18-36(52(25(6)74-39)76-27(8)58)81-37-15-32(60)46(63)22(3)71-37)14-30-12-29-13-31(53(70-11)51(68)45(62)21(2)57)54(50(67)43(29)49(66)42(30)44(20)61)82-40-17-34(47(64)24(5)73-40)79-38-16-35(48(65)23(4)72-38)80-41-19-56(10,69)55(26(7)75-41)77-28(9)59/h12,14,21-26,31-32,34-41,45-48,52-55,57,60-66,69H,13,15-19H2,1-11H3/t21-,22+,23-,24+,25+,26-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,45-,46+,47-,48+,52-,53+,54-,55-,56-/m1/s1
InChIKeyLKAAYCHLHTYRFV-YTCZUGOVSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3346192)
ChEBI Ontology
Outgoing Relation(s)
Demethylchromomycin A3 (CHEBI:224820) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2S,3R,4S,6R)-6-[[(6R,7R)-6-[(2S,4S,5R,6S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
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