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CHEBI:227881 - Glykenin-IIIA

ChEBI IDCHEBI:227881
ChEBI NameGlykenin-IIIA
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H82O21
Net Charge0
Average Mass971.141
Monoisotopic Mass970.53486
SMILESCCCCCC(CCCC(O)C(O)CCCCCCCCCCCCC[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^XCCCC^XC^XCCCCCCCCCCCCCC^SCO/23=O/22O/8O/7O/3CCCCC][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/c1-4-5-15-19-29(20-18-23-31(50)30(49)21-16-13-11-9-7-6-8-10-12-14-17-22-32(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?/m0/s1
InChIKeyQJIZGIQLRQBLOH-VNTGBFBNSA-N
ChEBI Ontology
Outgoing Relation(s)
Glykenin-IIIA (CHEBI:227881) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S)-21-[3-[3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,16,17-trihydroxyhexacosanoic acid
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