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CHEBI:228915 - Tubuloside A

ChEBI IDCHEBI:228915
ChEBI NameTubuloside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H48O21
Net Charge0
Average Mass828.770
Monoisotopic Mass828.26881
SMILESCC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
WURCSWURCS=2.0/3,3,2/[a2122h-1b_1-5_1*OCC(CCCCCC$5/8)O(/7)O_2*OCC/3=O_4*OCC=^EC(CCCCCC$6/9)O(/8)O/3=O][a2211m-1a_1-5][a2122h-1b_1-5]/1-2-3/a3-b1_a6-c1
InChIInChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
InChIKeyKZLDMAIXPXOZCX-BBQAUMBQSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Tubuloside A (CHEBI:228915) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
10273260ChemSpider