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CHEBI:46692 - eritoran tetrasodium

Default Structure
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
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
eritoran tetrasodium (CHEBI:46692) has part eritoran(4−) (CHEBI:68611)
eritoran tetrasodium (CHEBI:46692) has role antineoplastic agent (CHEBI:35610)
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
Synonyms  Source
B-1287ChEMBL
B1287ChEMBL
E-5564ChEMBL
E5564KEGG DRUG
Eritoran tetrasodium saltChEMBL
Manual XrefsDatabases
D04043KEGG DRUG
Registry NumbersSources
CAS:185954-98-7ChemIDplus
CAS:185954-98-7KEGG DRUG
Citations