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CHEBI:132682 - N6-[H2N-NLFQVVHNSYNRPAYSPG-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[α-L-Rhap-(1→3)-β-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}]adipamido group

ChEBI IDCHEBI:132682
ChEBI NameN6-[H2N-NLFQVVHNSYNRPAYSPG-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[α-L-Rhap-(1→3)-β-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}]adipamido group
Stars
ASCII NameN(6)-[H2N-NLFQVVHNSYNRPAYSPG-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}]adipamido group
DefinitionAn organic group consisting of an H2N-NLFQVVHNSYNRPAYSPG-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[α-L-Rhap-(1→3)-β-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl} group linked to the terminal N of an adipamido group. PMID:27091615 reports several of these being linked to the CRM197 immunogenic carrier protein to form a semisynthetic glycoconjugate.
Last Modified18 July 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC233H379N44O97S5
Net Charge0
Average Mass5509.141
Monoisotopic Mass5505.46802
SMILES*NCCCCC(=O)NC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cncn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
ChEBI Ontology
Outgoing Relation(s)
N6-[H2N-NLFQVVHNSYNRPAYSPG-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[α-L-Rhap-(1→3)-β-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}]adipamido group (CHEBI:132682) is a organic group (CHEBI:33247)
IUPAC Name 
(1-{[3-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy}-20,31,42,53-tetrakis{5-[(2-{[3-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}-3-oxido-8,13,16,24,27,35,38,46,49,57,60,62-dodecaoxo-9-{2-[( L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolylL-prolylglycyl)amino]ethyl}-3λ4-thia-9,12,17,20,23,28,31,34,39,42,45,50,53,56,61-pentadecaazahexahexacontan-66-yl)amino
Synonyms  Source
(1-{[3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-20,31,42,53-tetrakis{5-[(2-{[3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}-3-oxido-8,13,16,24,27,35,38,46,49,57,60,62-dodecaoxo-9-{2-[( L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolylL-prolylglycyl)amino]ethyl}-3λ4-thia-9,12,17,20,23,28,31,34,39,42,45,50,53,56,61-pentadecaazahexahexacontan-66-yl)aminoIUPAC
(1-{[3-O-(α-L-rhamnosyl)-β-D-glucosyl]oxy}-20,31,42,53-tetrakis{5-[(2-{[3-O-(α-L-rhamnosyl)-β-D-glucosyl]oxy}ethyl)sulfinyl]pentanoyl}-3-oxido-8,13,16,24,27,35,38,46,49,57,60,62-dodecaoxo-9-{2-[( L-Asn-L-Leu-L-Phe-L-Gln-L-Val-L-Val-L-His-L-Asn-L-Ser-L-Tyr-L-Asn-L-Arg-L-Pro-L-Ala-L-Tyr-L-Ser-L-ProL-Gly)amino]ethyl}-3λ4-thia-9,12,17,20,23,28,31,34,39,42,45,50,53,56,61-pentadecaazahexahexacontan-66-yl)aminoChEBI
Citations