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CHEBI:215825 - (2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-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-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid

ChEBI IDCHEBI:215825
ChEBI Name(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-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-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H76O25
Net Charge0
Average Mass1125.177
Monoisotopic Mass1124.46757
SMILESCO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]6C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O6)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)O)C5)O[C@H](C)[C@@H]2OC(C)=O)O[C@@H]1C
WURCSWURCS=2.0/4,5,4/[ad122m-1b_1-5][ad112m-1b_1-5_4*OCC/3=O][ad112m-1a_1-5_4*OC][ad611m-1a_1-5_3*C_4*OCC/3=O]/1-2-3-1-4/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/C54H76O25/c1-20-32(75-38-18-35(49(24(5)71-38)73-26(7)55)78-36-15-31(57)48(66-10)23(4)70-36)14-29-12-28-13-30(51(67-11)53(63)64)50(47(62)42(28)46(61)41(29)43(20)58)79-39-17-33(44(59)22(3)69-39)76-37-16-34(45(60)21(2)68-37)77-40-19-54(9,65)52(25(6)72-40)74-27(8)56/h12,14,21-25,30-31,33-40,44-45,48-52,57-61,65H,13,15-19H2,1-11H3,(H,63,64)/t21-,22-,23-,24-,25+,30-,31-,33-,34-,35-,36-,37+,38+,39+,40+,44-,45-,48+,49+,50+,51+,52+,54+/m1/s1
InChIKeyCCZWPQPFQKUWMY-WQBXYDNCSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies KML-2 (ncbitaxon:1476867) - PubMed (26466995)
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-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-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid (CHEBI:215825) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-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-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-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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