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CHEBI:203464 - PGL KI

ChEBI IDCHEBI:203464
ChEBI NamePGL KI
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SubmitterMetaboLights
DownloadsMolfile
FormulaC63H106O22
Net Charge0
Average Mass1215.519
Monoisotopic Mass1214.71758
SMILESCCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(Cc1ccc(O[C@H]2OC(C)[C@@H](OC)C(O[C@H]3OC(C)[C@@H](O)C(O[C@H]4OC(C)[C@H](OC(C)=O)C(O[C@H]5CC(O)[C@H](OC)C(C)O5)C4OC)C3OC)C2OC)cc1)OC(=O)C(C)CCC
WURCSWURCS=2.0/4,4,3/[axx2xm-1d_1-5_1*O(CCCCCC$3/6)CC^XCC^XOCC^XCCC/15C/14=O/12CCCCC^XC^XCC/26OC/25C/10OCC^XCCC/34C/33=O_2*OC_4*OC][axx2xm-1d_1-5_2*OC][axx1xm-1d_1-5_2*OC_4*OCC/3=O][adx2xm-1u_1-5_4*OC]/1-2-3-4/a3-b1_b3-c1_c3-d1
InChIInChI=1S/C63H106O22/c1-18-23-35(5)59(67)80-44(26-22-21-25-34(4)47(20-3)69-12)32-45(81-60(68)36(6)24-19-2)31-42-27-29-43(30-28-42)82-61-57(73-16)54(51(71-14)39(9)77-61)85-62-56(72-15)53(49(66)37(7)76-62)84-63-58(74-17)55(52(40(10)78-63)79-41(11)64)83-48-33-46(65)50(70-13)38(8)75-48/h27-30,34-40,44-58,61-63,65-66H,18-26,31-33H2,1-17H3/t34?,35?,36?,37?,38?,39?,40?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53?,54?,55?,56?,57?,58?,61+,62+,63+/m0/s1
InChIKeyDYFXSORVIFFEBD-MSHBSJEASA-N
Species of MetaboliteComponentSourceComments
Mycobacteriumspecies (ncbitaxon:1785) - PubMed (3818637)
ChEBI Ontology
Outgoing Relation(s)
PGL KI (CHEBI:203464) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5S)-5-acetyloxy-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
Manual XrefsDatabases
78445113ChemSpider