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CHEBI:223250 - PGL K7

ChEBI IDCHEBI:223250
ChEBI NamePGL K7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H92O18
Net Charge0
Average Mass1029.312
Monoisotopic Mass1028.62837
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)C4OC)C3OC)C2OC)cc1)OC(=O)C(C)CCC
WURCSWURCS=2.0/3,3,2/[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]/1-2-3/a3-b1_b3-c1
InChIInChI=1S/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1
InChIKeyZJRJSIZMEQJVPK-HRVLAFQOSA-N
Species of MetaboliteComponentSourceComments
Mycobacteriumspecies (ncbitaxon:1785) - PubMed (9310365)
ChEBI Ontology
Outgoing Relation(s)
PGL K7 (CHEBI:223250) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-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
78445545ChemSpider