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CHEBI:68609 - eritoran

ChEBI IDCHEBI:68609
ChEBI Nameeritoran
Stars
DefinitionA lipid A derivative used for the treatment of severe sepsis.
Last Modified22 February 2017
Submitternamrata
DownloadsMolfile
FormulaC66H126N2O19P2
Net Charge0
Average Mass1313.677
Monoisotopic Mass1312.84300
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChIInChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
InChIKeyBPSMYQFMCXXNPC-MFCPCZTFSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
eritoran (CHEBI:68609) is a lipid As (CHEBI:25051)
eritoran (CHEBI:68609) is conjugate acid of eritoran(4−) (CHEBI:68611)
Incoming Relation(s)
eritoran(4−) (CHEBI:68611) is conjugate base of eritoran (CHEBI:68609)
IUPAC Name 
3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-β-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-α-D-glucopyranose
Manual XrefsDatabases
EritoranWikipedia
Registry NumbersSources
Reaxys:9470515Reaxys
Citations