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CHEBI:168017 - 6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168017
ChEBI Name6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H30O17
Net Charge0
Average Mass518.421
Monoisotopic Mass518.14830
SMILESO=C(O)C1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
WURCSWURCS=2.0/3,3,2/[axxxxh-1x_1-5][haxxxh-2x_2-5][axxxxA-1x_1-5]/1-2-3/a1-b2_a6-c1
InChIInChI=1S/C18H30O17/c19-1-4-7(22)14(28)18(3-20,34-4)35-17-12(27)8(23)6(21)5(32-17)2-31-16-11(26)9(24)10(25)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)
InChIKeyHVEDYOAUBWOTLI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168017) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
6-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
170330ChemSpider
HMDB0125617HMDB
Registry NumbersSources
CAS:104880-42-4ChemIDplus