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CHEBI:227324 - PGL KIV

ChEBI IDCHEBI:227324
ChEBI NamePGL KIV
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FormulaC63H106O24
Net Charge0
Average Mass1247.517
Monoisotopic Mass1246.70740
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]5OC(CO)[C@@H](O)C(O)C5OC)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][axx2xh-1u_1-5_2*OC]/1-2-3-4/a3-b1_b3-c1_c3-d1
InChIInChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,42?,43?,44?,45?,46-,47-,48?,49-,50+,51?,52?,53?,54?,55?,56?,57?,60+,61-,62-,63-/m1/s1
InChIKeyOAFPSPUPWUBNPY-RQKVYHMDSA-N
Species of MetaboliteComponentSourceComments
Mycobacteriumspecies (ncbitaxon:1785) - PubMed (3818637)
ChEBI Ontology
Outgoing Relation(s)
PGL KIV (CHEBI:227324) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5S)-5-acetyloxy-4-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-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
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