MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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ATTO 495-2

	Properties	Image
MNX_ID	MNXM119502
reference	chebi:51801
formula	C₂₁H₂₆ClN₃O₆
global charge	0
mol weight	451.907
InChIKey	KNIUFSISPCXHFS-UHFFFAOYSA-O
InChI	InChI=1S/C21H25N3O2.ClO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;/q;-1/p+1
SMILES	CN(C)C1=CC=C2C=C3C=CC(N(C)C)=CC3=[N+](CCCC(=O)O)C2=C1.[O-][Cl+3]([O-])([O-])[O-]

MNX internals

InChI (mnx)	InChI=1/C21H25N3O2.ClO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;/q;-1/p+1
SMILES (mnx)	[CH3:1][N:22]([CH3:2])[C:17]1=[CH:13][C:19]2=[N+:24]([CH2:11][CH2:5][CH2:6][C:21](=[O:25])[OH:26])[C:20]3=[CH:14][C:18]([N:23]([CH3:3])[CH3:4])=[CH:10][CH:8]=[C:16]3[CH:12]=[C:15]2[CH:7]=[CH:9]1.[Cl+3:27]([O-:28])([O-:29])([O-:30])[O-:31]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:51801 chebi:51801 KNIUFSISPCXHFS-UHFFFAOYSA-O	ATTO 495-2 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate ATTO 495 free acid