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Showing metabocard for N6-Methylagmatine (HMDB0039252)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:38:11 UTC
Update Date2023-02-21 17:26:55 UTC
HMDB IDHMDB0039252
Secondary Accession Numbers
  • HMDB39252
Metabolite Identification
Common NameN6-Methylagmatine
DescriptionN6-Methylagmatine belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. N6-Methylagmatine has been detected, but not quantified in, a few different foods, such as common beans (Phaseolus vulgaris), pulses, and soy beans (Glycine max). This could make N6-methylagmatine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N6-Methylagmatine.
Structure
Data?1677000415
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039252 (N6-Methylagmatine)


  Mrv0541 05061310572D          

 10  9  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0039252 (N6-Methylagmatine)

HMDB0039252
     RDKit          3D
N6-Methylagmatine
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.5690    0.8858   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.4806   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.1203   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -2.4165   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4058   -0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.1916    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5866    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.1585   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.5960   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.7974    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.8730    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.4290   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    1.3517   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -1.0134   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -2.9811   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.0392   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.2044    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.3598    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    0.7760    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.5561    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.1545    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -0.3373   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -0.0130   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    1.5816   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.3749    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.3484    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0039252 (N6-Methylagmatine)


  Mrv0541 05061310572D          

 10  9  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039252

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=N)NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)

> <INCHI_KEY>
CEZLGLLDSAKBNX-UHFFFAOYSA-N

> <FORMULA>
C6H16N4

> <MOLECULAR_WEIGHT>
144.218

> <EXACT_MASS>
144.137496532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.204124233652767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-aminobutyl)-3-methylguanidine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.9012816156666664

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.848730047954804

> <JCHEM_POLAR_SURFACE_AREA>
73.93

> <JCHEM_REFRACTIVITY>
52.867799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-aminobutyl)-3-methylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039252 (N6-Methylagmatine)

HMDB0039252
     RDKit          3D
N6-Methylagmatine
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.5690    0.8858   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.4806   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.1203   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -2.4165   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4058   -0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.1916    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.5866    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.1585   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.5960   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.7974    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.8730    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.4290   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    1.3517   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -1.0134   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -2.9811   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.0392   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.2044    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.3598    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    0.7760    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.5561    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.1545    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -0.3373   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -0.0130   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    1.5816   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.3749    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.3484    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0039252 (N6-Methylagmatine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.646   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3   10                                                       
CONECT    6    8    9   10                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    1    6                                                       
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0039252 (N6-Methylagmatine)

COMPND    HMDB0039252
HETATM    1  C1  UNL     1       3.569   0.886  -0.110  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.393  -0.481  -0.538  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.122  -1.120  -0.567  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.062  -2.417  -0.616  1.00  0.00           N  
HETATM    5  N3  UNL     1       0.906  -0.406  -0.546  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.245  -0.192   0.715  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.042   0.587   0.565  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.006  -0.158  -0.333  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.301   0.596  -0.501  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.958   0.797   0.768  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.830   0.873   0.981  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.630   1.429  -0.214  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.417   1.352  -0.669  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.238  -1.013  -0.837  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.926  -2.981  -0.633  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.490  -0.039  -1.417  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.046  -1.204   1.142  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.943   0.360   1.389  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.452   0.776   1.557  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.774   1.556   0.098  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.249  -1.155   0.089  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.523  -0.337  -1.314  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.965  -0.013  -1.148  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.165   1.582  -0.977  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.935   0.375   0.769  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.447   0.348   1.568  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    4   15
CONECT    5    6   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   25   26
END
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SMILES for HMDB0039252 (N6-Methylagmatine)

CNC(=N)NCCCCN
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INCHI for HMDB0039252 (N6-Methylagmatine)

InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(g)-MethylagmatineHMDB
N-(4-Aminobutyl)-n'-methyl-guanidineHMDB
N-(4-Aminobutyl)-n'-methylguanidineHMDB
N-Omega-methylagmatineHMDB
Chemical FormulaC6H16N4
Average Molecular Weight144.218
Monoisotopic Molecular Weight144.137496532
IUPAC Name1-(4-aminobutyl)-3-methylguanidine
Traditional Name1-(4-aminobutyl)-3-methylguanidine
CAS Registry Number77414-15-4
SMILES
CNC(=N)NCCCCN
InChI Identifier
InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)
InChI KeyCEZLGLLDSAKBNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.94 g/LALOGPS
logP-0.38ALOGPS
logP-0.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)12.85ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area73.93 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.87 m³·mol⁻¹ChemAxon
Polarizability17.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.84531661259
DarkChem[M-H]-130.44931661259
DeepCCS[M+H]+135.20830932474
DeepCCS[M-H]-132.22730932474
DeepCCS[M-2H]-168.80530932474
DeepCCS[M+Na]+144.19830932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+130.332859911
AllCCS[M+NH4]+137.932859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-139.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.32 minutes32390414
Predicted by Siyang on May 30, 20228.4812 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.55 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid367.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid340.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid261.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid47.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid281.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid233.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)951.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid540.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid528.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1071.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA678.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water297.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N6-MethylagmatineCNC(=N)NCCCCN2609.9Standard polar33892256
N6-MethylagmatineCNC(=N)NCCCCN1563.3Standard non polar33892256
N6-MethylagmatineCNC(=N)NCCCCN1705.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N6-Methylagmatine,1TMS,isomer #1CNC(=N)NCCCCN[Si](C)(C)C1927.5Semi standard non polar33892256
N6-Methylagmatine,1TMS,isomer #1CNC(=N)NCCCCN[Si](C)(C)C1559.0Standard non polar33892256
N6-Methylagmatine,1TMS,isomer #2CN(C(=N)NCCCCN)[Si](C)(C)C1821.8Semi standard non polar33892256
N6-Methylagmatine,1TMS,isomer #2CN(C(=N)NCCCCN)[Si](C)(C)C1579.5Standard non polar33892256
N6-Methylagmatine,1TMS,isomer #3CNC(=N[Si](C)(C)C)NCCCCN1764.8Semi standard non polar33892256
N6-Methylagmatine,1TMS,isomer #3CNC(=N[Si](C)(C)C)NCCCCN1540.2Standard non polar33892256
N6-Methylagmatine,1TMS,isomer #4CNC(=N)N(CCCCN)[Si](C)(C)C1803.2Semi standard non polar33892256
N6-Methylagmatine,1TMS,isomer #4CNC(=N)N(CCCCN)[Si](C)(C)C1567.8Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #1CN(C(=N)NCCCCN[Si](C)(C)C)[Si](C)(C)C1939.6Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #1CN(C(=N)NCCCCN[Si](C)(C)C)[Si](C)(C)C1766.1Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #2CNC(=N[Si](C)(C)C)NCCCCN[Si](C)(C)C1850.4Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #2CNC(=N[Si](C)(C)C)NCCCCN[Si](C)(C)C1673.6Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #3CNC(=N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1892.4Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #3CNC(=N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1761.6Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #4CNC(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C2139.3Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #4CNC(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C1748.5Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #5CN(C(=N[Si](C)(C)C)NCCCCN)[Si](C)(C)C1788.0Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #5CN(C(=N[Si](C)(C)C)NCCCCN)[Si](C)(C)C1660.2Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #6CN(C(=N)N(CCCCN)[Si](C)(C)C)[Si](C)(C)C1768.3Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #6CN(C(=N)N(CCCCN)[Si](C)(C)C)[Si](C)(C)C1779.0Standard non polar33892256
N6-Methylagmatine,2TMS,isomer #7CNC(=N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C1744.5Semi standard non polar33892256
N6-Methylagmatine,2TMS,isomer #7CNC(=N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C1675.8Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #1CN(C(=N[Si](C)(C)C)NCCCCN[Si](C)(C)C)[Si](C)(C)C1869.3Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #1CN(C(=N[Si](C)(C)C)NCCCCN[Si](C)(C)C)[Si](C)(C)C1716.2Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #2CN(C(=N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1864.9Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #2CN(C(=N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1944.9Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #3CN(C(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2107.4Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #3CN(C(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1921.3Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #4CNC(=N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1839.2Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #4CNC(=N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1733.9Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #5CNC(=N[Si](C)(C)C)NCCCCN([Si](C)(C)C)[Si](C)(C)C1994.9Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #5CNC(=N[Si](C)(C)C)NCCCCN([Si](C)(C)C)[Si](C)(C)C1775.6Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #6CNC(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2067.9Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #6CNC(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1935.3Standard non polar33892256
N6-Methylagmatine,3TMS,isomer #7CN(C(=N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C)[Si](C)(C)C1767.9Semi standard non polar33892256
N6-Methylagmatine,3TMS,isomer #7CN(C(=N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C)[Si](C)(C)C1773.8Standard non polar33892256
N6-Methylagmatine,4TMS,isomer #1CN(C(=N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1878.7Semi standard non polar33892256
N6-Methylagmatine,4TMS,isomer #1CN(C(=N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1893.9Standard non polar33892256
N6-Methylagmatine,4TMS,isomer #2CN(C(=N[Si](C)(C)C)NCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2029.1Semi standard non polar33892256
N6-Methylagmatine,4TMS,isomer #2CN(C(=N[Si](C)(C)C)NCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1791.3Standard non polar33892256
N6-Methylagmatine,4TMS,isomer #3CN(C(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2034.5Semi standard non polar33892256
N6-Methylagmatine,4TMS,isomer #3CN(C(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2085.4Standard non polar33892256
N6-Methylagmatine,4TMS,isomer #4CNC(=N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2015.8Semi standard non polar33892256
N6-Methylagmatine,4TMS,isomer #4CNC(=N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1829.0Standard non polar33892256
N6-Methylagmatine,5TMS,isomer #1CN(C(=N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2092.6Semi standard non polar33892256
N6-Methylagmatine,5TMS,isomer #1CN(C(=N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1977.4Standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #1CNC(=N)NCCCCN[Si](C)(C)C(C)(C)C2119.2Semi standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #1CNC(=N)NCCCCN[Si](C)(C)C(C)(C)C1758.1Standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #2CN(C(=N)NCCCCN)[Si](C)(C)C(C)(C)C2006.6Semi standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #2CN(C(=N)NCCCCN)[Si](C)(C)C(C)(C)C1773.6Standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #3CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN1994.7Semi standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #3CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN1710.6Standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #4CNC(=N)N(CCCCN)[Si](C)(C)C(C)(C)C1992.7Semi standard non polar33892256
N6-Methylagmatine,1TBDMS,isomer #4CNC(=N)N(CCCCN)[Si](C)(C)C(C)(C)C1761.5Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #1CN(C(=N)NCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2393.9Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #1CN(C(=N)NCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2165.6Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #2CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN[Si](C)(C)C(C)(C)C2286.1Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #2CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN[Si](C)(C)C(C)(C)C2000.3Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #3CNC(=N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.3Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #3CNC(=N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2147.5Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #4CNC(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2459.6Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #4CNC(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2088.3Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #5CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN)[Si](C)(C)C(C)(C)C2213.7Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #5CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN)[Si](C)(C)C(C)(C)C2026.3Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #6CN(C(=N)N(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2198.7Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #6CN(C(=N)N(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2185.0Standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #7CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C2168.3Semi standard non polar33892256
N6-Methylagmatine,2TBDMS,isomer #7CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C2009.3Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2517.7Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2278.9Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #2CN(C(=N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2556.1Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #2CN(C(=N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2537.8Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #3CN(C(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2712.2Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #3CN(C(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2483.6Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #4CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2503.2Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #4CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2246.4Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #5CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2630.4Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #5CNC(=N[Si](C)(C)C(C)(C)C)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2309.1Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #6CNC(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2691.7Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #6CNC(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.8Standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #7CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.5Semi standard non polar33892256
N6-Methylagmatine,3TBDMS,isomer #7CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2350.1Standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.6Semi standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2618.5Standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #2CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2883.0Semi standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #2CN(C(=N[Si](C)(C)C(C)(C)C)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2552.4Standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #3CN(C(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2888.5Semi standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #3CN(C(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2802.2Standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #4CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2866.6Semi standard non polar33892256
N6-Methylagmatine,4TBDMS,isomer #4CNC(=N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2547.9Standard non polar33892256
N6-Methylagmatine,5TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3104.1Semi standard non polar33892256
N6-Methylagmatine,5TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N6-Methylagmatine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0buc-9200000000-2c8086a1e2e0262241e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N6-Methylagmatine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 10V, Positive-QTOFsplash10-002b-2900000000-2315d39a10ebaad619512016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 20V, Positive-QTOFsplash10-05fr-9300000000-b2c770394c0d39b65a902016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 40V, Positive-QTOFsplash10-05fr-9000000000-21a8a511ee3b2d818d622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 10V, Negative-QTOFsplash10-0006-4900000000-597105091d38aafc07982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 20V, Negative-QTOFsplash10-00du-9200000000-0075f0c74aff142bc5be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 40V, Negative-QTOFsplash10-006x-9000000000-4d8fa849aa189db9ad962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 10V, Positive-QTOFsplash10-01vk-4900000000-6b10ec8d570a12a479902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 20V, Positive-QTOFsplash10-05fr-9000000000-ea598ee91a403a06aef32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 40V, Positive-QTOFsplash10-0abc-9000000000-8f0f168e840f8a9742b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 10V, Negative-QTOFsplash10-0006-5900000000-b5f7e021e13444e30ba92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 20V, Negative-QTOFsplash10-0006-9500000000-3f8d6e121c9ec28b63812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N6-Methylagmatine 40V, Negative-QTOFsplash10-052f-9000000000-ceb85399c1b62f6c6ded2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018791
KNApSAcK IDNot Available
Chemspider ID170256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound196509
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .