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CHEBI:52313 - tetramethylrhodamine phalloidin

ChEBI IDCHEBI:52313
ChEBI Nametetramethylrhodamine phalloidin
Stars
DefinitionA tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage.
Last Modified20 July 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaC60H70N12O13S2
Net Charge0
Average Mass1231.425
Monoisotopic Mass1230.46267
SMILES[H][C@]1([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CNC(=S)Nc2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)NC(=O)[C@]2([H])Cc3c(nc4ccccc34)SC[C@]([H])(NC1=O)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1
InChIKeyABOIXMVAWMJIMU-IZZNSDNCSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
tetramethylrhodamine phalloidin (CHEBI:52313) has functional parent phalloidin (CHEBI:8040)
tetramethylrhodamine phalloidin (CHEBI:52313) has functional parent tetramethylrhodamine (CHEBI:52282)
tetramethylrhodamine phalloidin (CHEBI:52313) has role fluorochrome (CHEBI:51217)
tetramethylrhodamine phalloidin (CHEBI:52313) is a xanthene dye (CHEBI:37929)
IUPAC Name 
2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-[({(2R)-2-hydroxy-3-[(2S,3aS,6S,9S,18R,23R,26S,29S)-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-29-yl]-2-methylpropyl}carbamothioyl)amino]benzoate