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CHEBI:204819 - Porphyromonas gingivalis lipid A

ChEBI IDCHEBI:204819
ChEBI NamePorphyromonas gingivalis lipid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC78H149N2O19P
Net Charge0
Average Mass1450.019
Monoisotopic Mass1449.04922
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1OCC1O[C@H](OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCCC(C)C)C(OC(=O)CC(O)CCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1
InChIKeyPLELIMGHEDFXFZ-YMYLJYMDSA-N
Species of MetaboliteComponentSourceComments
Porphyromonas gingivalis (ncbitaxon:837) - PubMed (7721702)
ChEBI Ontology
Outgoing Relation(s)
Porphyromonas gingivalis lipid A (CHEBI:204819) is a amino sugar (CHEBI:28963)
IUPAC Name 
[(3S,6R)-2-[[(2R,5S)-3-[(3-hexadecanoyloxy-15-methylhexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-phosphonooxyoxan-4-yl] 3-hydroxyhexadecanoate
Manual XrefsDatabases
78443735ChemSpider