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Reactive Blue 5

MNXM21492 is deprecated and here replaced by MNXM1104276
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104276 Image of MNXM1104276
referencechebi:61311
formulaC29H20ClN7O11S3
global charge0
mol weight774.171
InChIKeyNSDSIQGBHACTLY-UHFFFAOYSA-N
InChIInChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
SMILESNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC2=CC(NC3=NC(NC4=CC(S(=O)(=O)O)=CC=C4)=NC(Cl)=N3)=C(S(=O)(=O)O)C=C2)C=C1S(=O)(=O)O
MNX internals
InChI (mnx)InChI=1/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) Image of MNXM1104276
SMILES (mnx)[CH:1]1=[CH:2][CH:7]=[C:17]2[C:16](=[CH:6]1)[C:25](=[O:38])[C:22]1=[C:19]([NH:32][C:14]3=[CH:11][C:18]([N:34]=[C:29]4[NH:36][C:27]([Cl:30])=[N:35][C:28](=[N:33][C:13]5=[CH:10][C:15]([S:49]([OH:40])(=[O:41])=[O:42])=[CH:5][CH:3]=[CH:4]5)[NH:37]4)=[C:20]([S:50]([OH:43])(=[O:44])=[O:45])[CH:9]=[CH:8]3)[CH:12]=[C:21]([S:51]([OH:46])(=[O:47])=[O:48])[C:24]([NH2:31])=[C:23]1[C:26]2=[O:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61311
chebi:61311
NSDSIQGBHACTLY-UHFFFAOYSA-N 		Reactive Blue 5
1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid
1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
R. blue 5
RB5

kegg.compound:C19693
keggC:C19693
NSDSIQGBHACTLY-UHFFFAOYSA-N 		Reactive Blue 5

CHEBI:61331
chebi:61331
NSDSIQGBHACTLY-UHFFFAOYSA-K 		Reactive Blue 5 quinone
1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
Reactive Blue 5(3-)

sabiork.compound:30185
sabiorkM:30185
NSDSIQGBHACTLY-UHFFFAOYSA-N 		Reactive blue 5

keggC:M_C19693 		secondary/obsolete/fantasy identifier