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CHEBI:46692 - eritoran tetrasodium

ChEBI IDCHEBI:46692
ChEBI Nameeritoran tetrasodium
Stars
DefinitionAn organic sodium salt which is the tetrasodium salt of eritoran.
Last Modified4 October 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC66H122N2O19P2.4Na
Net Charge0
Average Mass1401.605
Monoisotopic Mass1400.77078
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.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C66H126N2O19P2.4Na/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);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1
InChIKeyFEMINZOAAWPBPP-RHMAUSBNSA-J
ChEBI Ontology
Outgoing Relation(s)
eritoran tetrasodium (CHEBI:46692) has part eritoran(4−) (CHEBI:68611)
eritoran tetrasodium (CHEBI:46692) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11Z)-octadec-11-enoylamino]-4-O-phosphonato-β-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-α-D-glucopyranose
Synonym  Source
E5564KEGG DRUG
Manual XrefsDatabases
D04043KEGG DRUG
Registry NumbersSources
CAS:185954-98-7ChemIDplus
CAS:185954-98-7KEGG DRUG