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CHEBI:72459 - Dig-Cy5

ChEBI IDCHEBI:72459
ChEBI NameDig-Cy5
Stars
DefinitionA cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker.
Last Modified5 March 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC60H82N4O13S2
Net Charge0
Average Mass1131.465
Monoisotopic Mass1130.53198
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](OCC(=O)NCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C3N(CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc31)C2
InChIInChI=1S/C60H82N4O13S2/c1-8-63-48-22-19-41(78(70,71)72)33-46(48)56(2,3)50(63)15-11-9-12-16-51-57(4,5)47-34-42(79(73,74)75)20-23-49(47)64(51)30-14-10-13-17-53(66)61-28-29-62-54(67)37-76-40-24-26-58(6)39(32-40)18-21-44-45(58)35-52(65)59(7)43(25-27-60(44,59)69)38-31-55(68)77-36-38/h9,11-12,15-16,19-20,22-23,31,33-34,39-40,43-45,50,52,65,69H,8,10,13-14,17-18,21,24-30,32,35-37H2,1-7H3,(H,61,66)(H,62,67)(H,70,71,72)(H,73,74,75)/b12-9+,15-11+,51-16-/t39-,40+,43-,44-,45+,50?,52-,58+,59+,60+/m1/s1
InChIKeyOIGBGGFDMZZJOF-WNOAWAAYSA-N
Roles Classification
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.
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
Dig-Cy5 (CHEBI:72459) has functional parent Cy5 dye (CHEBI:37989)
Dig-Cy5 (CHEBI:72459) has functional parent digoxigenin (CHEBI:42098)
Dig-Cy5 (CHEBI:72459) has role epitope (CHEBI:53000)
Dig-Cy5 (CHEBI:72459) is a cyanine conjugate (CHEBI:72461)
Dig-Cy5 (CHEBI:72459) is a monocarboxylic acid amide (CHEBI:29347)
IUPAC Name 
3β-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}amino)-2-oxoethoxy]-12β,14-dihydroxy-5β-card-20(22)-enolide
Synonyms  Source
digoxigenylated Cy5ChEBI
digoxigeninylated Cy5ChEBI
Citations