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CHEBI:202542 - PGL K6

ChEBI IDCHEBI:202542
ChEBI NamePGL K6
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SubmitterMetaboLights
DownloadsMolfile
FormulaC61H104O21
Net Charge0
Average Mass1173.482
Monoisotopic Mass1172.70701
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](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][adx2xm-1u_1-5_4*OC]/1-2-3-4/a3-b1_b3-c1_c3-d1
InChIInChI=1S/C61H104O21/c1-17-22-34(5)57(65)77-42(25-21-20-24-33(4)45(19-3)67-11)31-43(78-58(66)35(6)23-18-2)30-40-26-28-41(29-27-40)79-59-56(72-16)53(50(69-13)39(10)76-59)82-61-55(71-15)52(48(64)37(8)75-61)81-60-54(70-14)51(47(63)36(7)74-60)80-46-32-44(62)49(68-12)38(9)73-46/h26-29,33-39,42-56,59-64H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54?,55?,56?,59+,60+,61+/m0/s1
InChIKeyBAURFOKBHKXORK-NWZWPWFOSA-N
Species of MetaboliteComponentSourceComments
Mycobacteriumspecies (ncbitaxon:1785) - PubMed (9310365)
ChEBI Ontology
Outgoing Relation(s)
PGL K6 (CHEBI:202542) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[1-[4-[(2R,5R)-4-[(2R,5R)-5-hydroxy-4-[(2R,5S)-5-hydroxy-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-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
Manual XrefsDatabases
78445503ChemSpider