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CHEBI:52696 - calcium orange

ChEBI IDCHEBI:52696
ChEBI Namecalcium orange
Stars
DefinitionA xanthene dye-based thiourea conjugate.
Last Modified9 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC59H62N6O21S
Net Charge0
Average Mass1223.233
Monoisotopic Mass1222.36887
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NC(=S)Nc2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2,61,74,75,87)
InChIKeyNMUGYJRMGWBCPU-UHFFFAOYSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
calcium orange (CHEBI:52696) has role fluorochrome (CHEBI:51217)
calcium orange (CHEBI:52696) is a xanthene dye (CHEBI:37929)
IUPAC Name 
5-({[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]carbamothioyl}amino)-2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]benzoate