MiMeDB: Showing metabocard for Glutathionylspermidine (MMDBc0030065)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:52:36 UTC

Update Date

2022-08-31 17:39:25 UTC

Metabolite ID

MMDBc0030065

Metabolite Identification

Common Name

Glutathionylspermidine

Description

Glutathionylspermidine is a member of the chemical class known as Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Glutathionylspermidine (Gsp) is a metabolite common to Escherichia coli and protozoal parasites of the Trypanosoma family. (PMID 9398217 ) Glutathionylspermidine is an intermediate formed in the biosynthesis of trypanothione, an essential metabolite in defence against chemical and oxidative stress in the Kinetoplastida. (PMID 18959765 ) Glutathionylspermidine is formed as end product and the enzyme lacks TryS activity. (PMID 12049631 )

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10211213032D          

 31 30  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 12 19  1  1  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  4  0  0  0
 21 15  2  0  0  0  0
 22 10  1  4  0  0  0
 22 16  2  0  0  0  0
 13 23  1  1  0  0  0
 23 14  2  0  0  0  0
 14 24  1  4  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 11  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  1  0  0  0
M  END


  Mrv0541 10211213032D          

 31 30  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 12 19  1  1  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  4  0  0  0
 21 15  2  0  0  0  0
 22 10  1  4  0  0  0
 22 16  2  0  0  0  0
 13 23  1  1  0  0  0
 23 14  2  0  0  0  0
 14 24  1  4  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 11  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030065

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NCCCNCCCCN)C(O)=O

> <INCHI_IDENTIFIER>
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)/t12-,13-/m0/s1

> <INCHI_KEY>
NEDQLXHBVHSKNV-STQMWFEESA-N

> <FORMULA>
C17H34N6O5S

> <MOLECULAR_WEIGHT>
434.554

> <EXACT_MASS>
434.231138918

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62059736600265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-aminobutyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-8.294289190846696

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.2717537374969865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8799418195914708

> <JCHEM_PKA_STRONGEST_BASIC>
10.885351930510488

> <JCHEM_POLAR_SURFACE_AREA>
199.13999999999996

> <JCHEM_REFRACTIVITY>
112.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathionylspermidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    8    9                                                       
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6    1   18                                                       
CONECT    7    2   20                                                       
CONECT    8    3   20                                                       
CONECT    9    3   21                                                       
CONECT   10   15   22                                                       
CONECT   11   13   29                                                       
CONECT   12    4   17   19   30                                             
CONECT   13   11   16   23   31                                             
CONECT   14    5   23   24                                                  
CONECT   15   10   21   25                                                  
CONECT   16   13   22   26                                                  
CONECT   17   12   27   28                                                  
CONECT   18    6                                                            
CONECT   19   12                                                            
CONECT   20    7    8                                                       
CONECT   21    9   15                                                       
CONECT   22   10   16                                                       
CONECT   23   13   14                                                       
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

Synonyms

Value	Source
N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine	ChEBI
N1-(g-L-Glutamyl-L-cysteinyl-glycyl)-spermidine	Generator
N1-(Γ-L-glutamyl-L-cysteinyl-glycyl)-spermidine	Generator
N'-glutathionylspermidine disulfide	MeSH

Molecular Formula

C₁₇H₃₄N₆O₅S

Average Mass

434.554

Monoisotopic Mass

434.231138918

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-aminobutyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

glutathionylspermidine

CAS Registry Number

33932-35-3

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NCCCNCCCCN)C(O)=O

InChI Identifier

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)/t12-,13-/m0/s1

InChI Key

NEDQLXHBVHSKNV-STQMWFEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Alkylthiol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:16613 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-8.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	47.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_101) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uy0-2797700000-4f8f3cc7a27c488f8ef2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kbf-4941000000-2007d3e54aec69deb376	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pkc-6930000000-fe57ee018163812b5223	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2446900000-09ea7b8829f2e9e03bef	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7p-3794300000-4dd1911112b9673f5c44	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9610000000-fe321383486fb6cf6cb3	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007850	Glutathionylspermidine	Glutathione	Not Available	Glutathionylspermidine amidase	VMH	30371894
MMDBr0007851	Adenosine triphosphate	ADP	Not Available	Glutathionylspermidine synthetase	VMH	30371894
MMDBr0013626	Glutathionylspermidine	Glutathione	Bifunctional glutathionylspermidine synthetase/amidase	Amide hydrolysis	RHEA	34755880
MMDBr0014084	Adenosine triphosphate	ADP	Bifunctional glutathionylspermidine synthetase/amidase	Amide hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	52	Human ; Human feces; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human sputum; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	10	Pig ; Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

DB03295

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05730

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440772

PDB ID

Not Available

ChEBI ID

16613

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Glutathionylspermidine (MMDBc0030065)

MOL for #<Metabolite:0x000055d24ad7a100>

3D MOL for #<Metabolite:0x000055d24ad7a100>

3D SDF for #<Metabolite:0x000055d24ad7a100>

3D-SDF for #<Metabolite:0x000055d24ad7a100>

PDB for #<Metabolite:0x000055d24ad7a100>

3D PDB for #<Metabolite:0x000055d24ad7a100>

SMILES for #<Metabolite:0x000055d24ad7a100>

INCHI for #<Metabolite:0x000055d24ad7a100>

Structure for #<Metabolite:0x000055d24ad7a100>

3D Structure for #<Metabolite:0x000055d24ad7a100>