EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:213067 - [(2R,3S,4R,6S)-6-[[6-[(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-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

ChEBI IDCHEBI:213067
ChEBI Name[(2R,3S,4R,6S)-6-[[6-[(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-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H82O26
Net Charge0
Average Mass1183.257
Monoisotopic Mass1182.50943
SMILESCOC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[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=2.0/4,5,4/[ad122m-1b_1-5][ad112m-1b_1-5_4*OCC/3=O][ad112m-1b_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^XC^XCC^XC^XC/20O/19O/18=O/17OC/16C^XO*2/27C($8/7)O/30=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22?,23-,24-,25-,26-,27+,32?,33-,35-,36-,37-,38+,39+,40+,41+,42+,46?,47-,48-,52+,53+,54?,55?,56+,57+/m1/s1
InChIKeyZYVSOIYQKUDENJ-GEPUFUCWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1177/1934578x1701200427)
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,6S)-6-[[6-[(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-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate (CHEBI:213067) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2R,3S,4R,6S)-6-[[6-[(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-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
Manual XrefsDatabases
63002663ChemSpider