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CHEBI:207734 - [(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-4-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate

ChEBI IDCHEBI:207734
ChEBI Name[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-4-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H154N2O25P2
Net Charge0
Average Mass1630.071
Monoisotopic Mass1629.03159
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC
InChIInChI=1S/C82H154N2O25P2/c1-7-13-19-25-31-32-38-44-50-56-72(91)103-66(54-48-42-36-29-23-17-11-5)60-70(89)84-76-80(107-74(93)58-64(87)52-46-40-34-27-21-15-9-3)78(108-110(95,96)97)67(61-85)104-81(76)101-62-68-77(94)79(106-73(92)57-63(86)51-45-39-33-26-20-14-8-2)75(82(105-68)109-111(98,99)100)83-69(88)59-65(53-47-41-35-28-22-16-10-4)102-71(90)55-49-43-37-30-24-18-12-6/h63-68,75-82,85-87,94H,7-62H2,1-6H3,(H,83,88)(H,84,89)(H2,95,96,97)(H2,98,99,100)/t63-,64-,65-,66-,67-,68-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1
InChIKeyYEYYPANSHHGILI-OGMLDHAUSA-N
Species of MetaboliteComponentSourceComments
Cobetia (ncbitaxon:204286) - DOI (10.1002/ejoc.201800279)
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-4-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate (CHEBI:207734) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name 
[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-4-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate
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