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

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glutathionylspermidine

	Properties	Image
MNX_ID	MNXM1371114
reference	chebi:57835
formula	C₁₇H₃₆N₆O₅S
global charge	2
mol weight	436.579
InChIKey	NEDQLXHBVHSKNV-STQMWFEESA-P
InChI	InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1
SMILES	[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
SMILES (mnx)	[CH2:1]([CH2:2][CH2:7][NH:20][CH2:8][CH2:3][CH2:9][N:21]=[C:15]([CH2:10][N:22]=[C:16]([C@H:13]([CH2:11][SH:29])[N:23]=[C:14]([CH2:5][CH2:4][C@@H:12]([C:17](=[O:27])[OH:28])[NH2:19])[OH:24])[OH:26])[OH:25])[CH2:6][NH2:18]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	10
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57835 chebi:57835 NEDQLXHBVHSKNV-STQMWFEESA-P	glutathionylspermidine N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinyl-N-{3-[(4-azaniumylbutyl)azaniumyl]propyl}glycinamide glutathionylspermidinium dication glutathionylspermidinium(2+)
bigg.metabolite:gtspmd biggM:gtspmd vmhM:gtspmd vmhmetabolite:gtspmd NEDQLXHBVHSKNV-UHFFFAOYSA-P	Glutathionylspermidine
CHEBI:205980 chebi:205980 NEDQLXHBVHSKNV-UHFFFAOYSA-N	Glutathionylspermidine I 2-amino-5-[[1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulanylpropan-2-yl]amino]-5-oxopentanoic acid
sabiork.compound:8098 sabiorkM:8098 kegg.compound:C05730 keggC:C05730 NEDQLXHBVHSKNV-STQMWFEESA-N	Glutathionylspermidine N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine
seed.compound:cpd03411 seedM:cpd03411 NEDQLXHBVHSKNV-STQMWFEESA-O	Glutathionylspermidine N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine N1-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine glutathionylspermidine gtspmd
CHEBI:16613 chebi:16613 NEDQLXHBVHSKNV-STQMWFEESA-N	glutathionylspermidine Glutathionylspermidine L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine
chebi:12624 chebi:14329 chebi:24341 chebi:46146 chebi:5438 biggM:M_gtspmd keggC:M_C05730 seedM:M_cpd03411 vmhM:M_gtspmd	secondary/obsolete/fantasy identifier