EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:137078 - Na2[β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH]

ChEBI IDCHEBI:137078
ChEBI NameNa2[β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH]
Stars
ASCII NameNa2[beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH]
DefinitionAn organic sodium salt that is the disodium salt of β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.
Last Modified19 May 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC24H33NO16S2.2Na
Net Charge0
Average Mass701.633
Monoisotopic Mass701.10361
SMILESO=C(CCCS)NCCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H]2O)cc1.[Na+].[Na+]
InChIInChI=1S/C24H35NO16S2.2Na/c26-10-13-15(28)19(39-24-18(31)20(41-43(34,35)36)16(29)21(40-24)22(32)33)17(30)23(38-13)37-12-5-3-11(4-6-12)7-8-25-14(27)2-1-9-42;;/h3-6,13,15-21,23-24,26,28-31,42H,1-2,7-10H2,(H,25,27)(H,32,33)(H,34,35,36);;/q;2*+1/p-2/t13-,15+,16+,17-,18-,19+,20+,21+,23-,24-;;/m1../s1
InChIKeySTYVSPZSVFABEU-CQYXHMOFSA-L
ChEBI Ontology
Outgoing Relation(s)
Na2[β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH] (CHEBI:137078) has part β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2−) (CHEBI:137075)
Na2[β-D-GlcA3S-(1→3)-β-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH] (CHEBI:137078) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
4-[2-(4-sulfanylbutanamido)ethyl]phenyl (disodium 3-O-sulfonato-β-D-glucopyranosyluronate)-(1→3)-β-D-galactopyranoside
Synonyms  Source
Na2[β-D-GlcpA3S-(1→3)-β-D-Galp-OC6H4-4-[CH2]2NHC(O)[CH2]3SH]IUPAC
disodium 4-[2-(4-sulfanylbutanamido)ethyl]phenyl 3-O-(3-O-sulfonato-β-D-glucopyranosyluronate)-β-D-galactopyranosideIUPAC
4-[2-(4-sulfanylbutanamido)ethyl]phenyl (disodium 3-O-sulfonato-β-D-glucosyluronate)-(1→3)-β-D-galactosideChEBI
4-(2-(mercaptobutanamido)ethyl)phenyl (3-O-sulfo-β-D-glucopyranosyluronate)-(1→3)-β-D-galactopyranoside, disodium saltChEBI
Citations