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CHEBI:141770 - N-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3

ChEBI IDCHEBI:141770
ChEBI NameN-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3
Stars
ASCII NameN-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3
DefinitionA glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall β1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu.
Last Modified24 August 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC130H203N23O54S2
Net Charge0
Average Mass3016.295
Monoisotopic Mass3014.32871
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCSCCC(=O)OCCOCCOCCOCCC(=O)NCCSCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C130H203N23O54S2/c1-71(2)60-84(121(187)148-87(61-74-16-7-6-8-17-74)122(188)151-89(65-101(168)169)124(190)147-86(63-76-23-27-78(158)28-24-76)120(186)139-73(5)114(180)143-82(29-31-94(133)159)119(185)144-81(30-32-99(164)165)115(181)136-40-45-197-48-51-198-50-47-196-44-34-96(161)141-83(127(193)194)20-11-14-39-138-153-134)146-123(189)88(64-100(166)167)149-118(184)80(19-10-13-38-132)145-126(192)104(72(3)4)152-125(191)90(66-102(170)171)150-117(183)79(18-9-12-37-131)140-98(163)67-137-116(182)85(62-75-21-25-77(157)26-22-75)142-97(162)35-57-209-58-36-103(172)201-55-54-200-53-52-199-49-46-195-43-33-95(160)135-41-59-208-56-15-42-202-129-112(109(177)106(174)92(69-155)204-129)207-130-113(110(178)107(175)93(70-156)205-130)206-128-111(179)108(176)105(173)91(68-154)203-128/h6-8,16-17,21-28,71-73,79-93,104-113,128-130,154-158,173-179H,9-15,18-20,29-70,131-132H2,1-5H3,(H2,133,159)(H,135,160)(H,136,181)(H,137,182)(H,139,186)(H,140,163)(H,141,161)(H,142,162)(H,143,180)(H,144,185)(H,145,192)(H,146,189)(H,147,190)(H,148,187)(H,149,184)(H,150,183)(H,151,188)(H,152,191)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,193,194)/t73-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,104-,105+,106+,107+,108-,109-,110-,111-,112-,113-,128-,129+,130-/m0/s1
InChIKeyRAWTYNFVSUUZMF-IEBRUIAUSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
N-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 (CHEBI:141770) has role epitope (CHEBI:53000)
N-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 (CHEBI:141770) is a azide (CHEBI:22680)
N-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 (CHEBI:141770) is a glycopeptide (CHEBI:24396)
Incoming Relation(s)
Candida albicans hexasaccharide dendrimer—glycopeptide conjugate (CHEBI:141773) has functional parent N-{β-D-Man-(1→2)-β-D-Man-(1→2)-β-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 (CHEBI:141770)
IUPAC Name 
N-(1-{[β-D-mannopyranosyl-(1→2)-β-D-mannopyranosyl-(1→2)-β-D-mannopyranosyl]oxy}-8,21,27-trioxo-11,14,17,20-tetraoxa-4,24-dithia-7-azaheptacosan-27-yl)-L-tyrosylglycyl-L-norleucyl-L-α-aspartyl-L-valyl-L-lysyl-L-α-aspartyl-L-leucyl-L-phenylalanyl-L-α-aspartyl-L-tyrosyl-L-alanyl-L-glutaminyl-N-[(14S)-18-azido-14-carboxy-12-oxo-3,6,9-trioxa-13-azaoctadecan-1-yl]-L-α-glutamine
Synonym  Source
N-(1-{[β-D-mannosyl-(1→2)-β-D-mannosyl-(1→2)-β-D-mannosyl]oxy}-8,21,27-trioxo-11,14,17,20-tetraoxa-4,24-dithia-7-azaheptacosan-27-yl)-L-tyrosylglycyl-L-norleucyl-L-α-aspartyl-L-valyl-L-lysyl-L-α-aspartyl-L-leucyl-L-phenylalanyl-L-α-aspartyl-L-tyrosyl-L-alanyl-L-glutaminyl-N-[(14S)-18-azido-14-carboxy-12-oxo-3,6,9-trioxa-13-azaoctadecan-1-yl]-L-α-glutamineChEBI
Citations