CHEBI:46692 - eritoran tetrasodium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name eritoran tetrasodium
ChEBI ID CHEBI:46692
Definition An organic sodium salt which is the tetrasodium salt of eritoran.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C66H122N2Na4O19P2
Net Charge 0
Average Mass 1401.58350
Monoisotopic Mass 1400.77078
InChI InChI=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
InChIKey FEMINZOAAWPBPP-RHMAUSBNSA-J
SMILES [Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 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
E5564 KEGG DRUG
Manual Xref Database
D04043 KEGG DRUG
View more database links
Registry Numbers Types Sources
185954-98-7 CAS Registry Number KEGG DRUG
185954-98-7 CAS Registry Number ChemIDplus
Last Modified
04 October 2012
General Comment
2007-09-21 Structural analogue of the lipid A portion of lipopolysaccharide (LPS).