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CHEBI:205460 - 16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid

ChEBI IDCHEBI:205460
ChEBI Name16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O18
Net Charge0
Average Mass780.858
Monoisotopic Mass780.37797
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H60O18/c1-21(38)48-20-27-30(54-36-33(51-24(4)41)32(50-23(3)40)31(49-22(2)39)26(19-37)52-36)28(43)29(44)35(53-27)47-18-16-14-12-10-8-6-5-7-9-11-13-15-17-25(42)34(45)46/h25-33,35-37,42-44H,5-20H2,1-4H3,(H,45,46)/t25?,26-,27-,28-,29-,30-,31-,32+,33-,35-,36+/m1/s1
InChIKeyUPLXITMQPCGLAV-PMYZLYJNSA-N
Species of MetaboliteComponentSourceComments
Vanrija humicola (ncbitaxon:5417) - DOI (10.1016/s0005-2736(01)00428-x)
ChEBI Ontology
Outgoing Relation(s)
16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid (CHEBI:205460) has functional parent hexacarboxylic acid (CHEBI:59359)
16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid (CHEBI:205460) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyhexadecanoic acid
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78437291ChemSpider