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CHEBI:213300 - PGL K5

ChEBI IDCHEBI:213300
ChEBI NamePGL K5
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FormulaC64H108O22
Net Charge0
Average Mass1229.546
Monoisotopic Mass1228.73323
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(=O)CC)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*OCCC/3=O][adx2xm-1u_1-5_4*OC]/1-2-3-4/a3-b1_b3-c1_c3-d1
InChIInChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54?,55?,56?,57?,58?,59?,62+,63+,64+/m0/s1
InChIKeyLUMRLSUXJDOLON-OYZUSNTESA-N
Species of MetaboliteComponentSourceComments
Mycobacteriumspecies (ncbitaxon:1785) - PubMed (9310365)
ChEBI Ontology
Outgoing Relation(s)
PGL K5 (CHEBI:213300) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[1-[4-[(2R,5R)-4-[(2R,5R)-5-hydroxy-4-[(2R,5S)-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyl-5-propanoyloxyoxan-2-yl]oxy-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
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