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CHEBI:88195 - Pontamine sky blue 5B (acid form)

Default Structure
ChEBI IDCHEBI:88195
ChEBI NamePontamine sky blue 5B (acid form)
Stars
DefinitionA ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'.
Last Modified13 October 2015
SubmitterSteve
DownloadsMolfile
FormulaC34H28N6O16S4
Net Charge0
Average Mass904.892
Monoisotopic Mass904.04446
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
InChIKeyKIZIRROTJQVUGJ-HVMBLDELSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
histological dye  A dye used in microscopic or electron microscopic examination of cells and tissues to give contrast and to highlight particular features of interest, such as nuclei and cytoplasm.
ChEBI Ontology
Outgoing Relation(s)
Pontamine sky blue 5B (acid form) (CHEBI:88195) has role carcinogenic agent (CHEBI:50903)
Pontamine sky blue 5B (acid form) (CHEBI:88195) has role fluorochrome (CHEBI:51217)
Pontamine sky blue 5B (acid form) (CHEBI:88195) has role histological dye (CHEBI:77178)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a aminonaphthalenesulfonic acid (CHEBI:38210)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a aromatic ether (CHEBI:35618)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a azobenzenes (CHEBI:22682)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a bis(azo) compound (CHEBI:48960)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a naphthols (CHEBI:25392)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is a ring assembly (CHEBI:36820)
Pontamine sky blue 5B (acid form) (CHEBI:88195) is conjugate acid of Pontamine sky blue 5B(4−) (CHEBI:88196)
Incoming Relation(s)
Pontamine sky blue 5B(4−) (CHEBI:88196) is conjugate base of Pontamine sky blue 5B (acid form) (CHEBI:88195)
IUPAC Name 
3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)
Synonyms  Source
C.I. Direct Blue 15 (acid form)ChEBI
C.I. Direct Blue 15 free acidChEBI
Pontamine sky blue 5B free acidChEBI
Registry NumbersSources
Reaxys:740802Reaxys