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CHEBI:206819 - Glykenin-IIIB

ChEBI IDCHEBI:206819
ChEBI NameGlykenin-IIIB
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H82O21
Net Charge0
Average Mass971.141
Monoisotopic Mass970.53486
SMILESCCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
WURCSWURCS=2.0/3,3,2/[axxxh-1x_1-5_1*OC^RCCCC^SC^RCCCCCCCCCCCCCCC^SCO/24=O/23O/8O/7O/3CCCC][axxxh-1x_1-5][axxxxh-1x_1-5_4*OCC/3=O_6*OCC/3=O]/1-2-3/a2-b1_b2-c1
InChIInChI=1S/C46H82O21/c1-4-5-19-29(20-18-23-31(50)30(49)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(51)43(58)59)64-45-41(36(54)33(52)24-61-45)67-46-42(37(55)34(53)25-62-46)66-44-39(57)38(56)40(63-28(3)48)35(65-44)26-60-27(2)47/h29-42,44-46,49-57H,4-26H2,1-3H3,(H,58,59)/t29-,30-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44?,45?,46?/m1/s1
InChIKeyYWTMSJUMUVAFPL-YDRMAYCUSA-N
ChEBI Ontology
Outgoing Relation(s)
Glykenin-IIIB (CHEBI:206819) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S,17R,18S,22R)-22-[3-[3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
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