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CHEBI:224825 - Demethylchromomycin A2

ChEBI IDCHEBI:224825
ChEBI NameDemethylchromomycin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H84O26
Net Charge0
Average Mass1197.284
Monoisotopic Mass1196.52508
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(=O)C(C)C)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@H](C)O1
WURCSWURCS=2.0/4,5,4/[ad221m-1b_1-5][ad121m-1b_1-5_4*OCC/3=O][ad112m-1b_1-5][ad522m-1b_1-5_3*C_4*OCCC/4C/3=O]/1-2-1-3-4/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/C58H84O26/c1-21(2)57(70)84-56-28(9)77-42(20-58(56,11)71)81-36-17-39(74-25(6)49(36)66)80-35-18-41(75-26(7)48(35)65)83-55-32(54(72-12)52(69)46(63)23(4)59)14-30-13-31-15-34(22(3)45(62)43(31)50(67)44(30)51(55)68)79-40-19-37(53(27(8)76-40)78-29(10)60)82-38-16-33(61)47(64)24(5)73-38/h13,15,21,23-28,32-33,35-42,46-49,53-56,59,61-67,71H,14,16-20H2,1-12H3/t23-,24+,25-,26+,27+,28-,32+,33+,35+,36-,37-,38-,39+,40-,41-,42+,46+,47-,48-,49+,53-,54+,55+,56-,58-/m1/s1
InChIKeyAKTAFHXHDVVUJW-KKKIFPBDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3346192)
ChEBI Ontology
Outgoing Relation(s)
Demethylchromomycin A2 (CHEBI:224825) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,6R)-6-[[(2S,3S)-6-[(2R,4R,5R,6S)-5-acetyloxy-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
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