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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:36:44 UTC

Update Date

2021-09-23 17:36:45 UTC

HMDB ID

HMDB0302415

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galegine

Description

Galegine is a member of the class of compounds known as organic sulfuric acids. Organic sulfuric acids are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. Galegine is a bitter tasting compound found in tea, which makes galegine a potential biomarker for the consumption of this food product. Galegine is the compound with the formula HNC(NH2)2. It is a colourless solid that dissolves in polar solvents. It is a strong base that is used in the production of plastics and explosives. It is found in urine as a normal product of protein metabolism. Galegine is the functional group on the side chain of arginine .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302415
     RDKit          3D
Galegine
 29 27  0  0  0  0  0  0  0  0999 V2000
   -3.1596    1.1476    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.3420    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.0456    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.9037   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.0929   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.6942    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.0271    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -1.3877   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.6118    0.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.6344   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.5000   -0.0322 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1195    1.1069    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.4450   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.3244   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.8939    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    1.7171   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.4925    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.7569   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.3872    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -1.1817    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    1.9201   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.9248   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.0105   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.0815    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.7185   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5941    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    1.1116    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.3694    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1025    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
 10 11  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HMDB0302415
     RDKit          3D
Galegine
 29 27  0  0  0  0  0  0  0  0999 V2000
   -3.1596    1.1476    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.3420    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.0456    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.9037   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.0929   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.6942    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.0271    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -1.3877   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.6118    0.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.6344   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.5000   -0.0322 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1195    1.1069    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.4450   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.3244   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.8939    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    1.7171   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.4925    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.7569   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.3872    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -1.1817    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    1.9201   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.9248   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.0105   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.0815    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.7185   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5941    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    1.1116    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.3694    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1025    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
 10 11  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.257  -3.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.027  -2.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.257  -0.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.027   0.593   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.257   1.926   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.283   1.926   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.053   3.260   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -2.053   0.593   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.567  -2.075   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.067   1.540   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       8.067   0.000   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       9.607   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.067  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.527   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10   11                                                            
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   24    0
END

COMPND    HMDB0302415
HETATM    1  C1  UNL     1      -3.160   1.148   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.928   0.342   0.015  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.908  -1.046   0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.881   0.904  -0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.362   0.093  -0.685  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.478   0.694   0.007  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.518  -0.027   0.261  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.583  -1.388  -0.126  1.00  0.00           N  
HETATM    9  N3  UNL     1       3.588   0.612   0.944  1.00  0.00           N  
HETATM   10  O1  UNL     1       0.094   1.634  -1.025  1.00  0.00           O  
HETATM   11  S1  UNL     1       0.027   0.500  -0.032  1.00  0.00           S  
HETATM   12  O2  UNL     1       0.119   1.107   1.330  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.390  -0.445  -0.275  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.390  -0.324  -0.295  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.979   1.894   0.947  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.278   1.717  -0.806  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.018   0.493   0.363  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.626  -1.757  -0.316  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.850  -1.387   0.934  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.079  -1.182   1.271  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.879   1.920  -0.925  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.235  -0.925  -0.267  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.567  -0.011  -1.763  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.859  -2.081   0.165  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.375  -1.719  -0.719  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.542   0.594   0.533  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.479   1.112   1.857  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.289  -1.369   0.019  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.529  -1.103   0.278  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18   19   20
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   24   25
CONECT    9   26   27
CONECT   10   11   11
CONECT   11   12   12   13   14
CONECT   13   28
CONECT   14   29
END

HMDB0302415
     RDKit          3D
Galegine
 29 27  0  0  0  0  0  0  0  0999 V2000
   -3.1596    1.1476    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.3420    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.0456    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.9037   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.0929   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.6942    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.0271    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -1.3877   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.6118    0.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.6344   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.5000   -0.0322 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1195    1.1069    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.4450   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.3244   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.8939    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    1.7171   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.4925    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.7569   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.3872    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -1.1817    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    1.9201   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.9248   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.0105   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.0815    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.7185   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.5941    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    1.1116    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.3694    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1025    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
 10 11  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3-Methylbut-2-en-1-yl)guanidine; sulfate	Generator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphate	Generator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphuric acid	Generator

Chemical Formula

C₆H₁₅N₃O₄S

Average Molecular Weight

225.266

Monoisotopic Molecular Weight

225.078326673

IUPAC Name

2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid

Traditional Name

(3-methyl-2-butenyl)-guanidine; sulfuric acid

CAS Registry Number

Not Available

SMILES

OS(O)(=O)=O.CC(C)=CCN=C(N)N

InChI Identifier

InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)

InChI Key

IMNZDWZLEPDBAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Organic sulfuric acids

Direct Parent

Organic sulfuric acids

Alternative Parents

Substituents

Sulfuric acid
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Not Available

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

hypoglycemic agent (HMDB: HMDB0302415)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.35	ChemAxon
pKa (Strongest Basic)	11.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.46 m³·mol⁻¹	ChemAxon
Polarizability	14.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	149.439	32859911
AllCCS	[M+H-H2O]+	145.793	32859911
AllCCS	[M+Na]+	153.808	32859911
AllCCS	[M+NH4]+	152.831	32859911
AllCCS	[M-H]-	144.164	32859911
AllCCS	[M+Na-2H]-	145.897	32859911
AllCCS	[M+HCOO]-	147.871	32859911
DeepCCS	[M+H]+	145.67	30932474
DeepCCS	[M-H]-	143.312	30932474
DeepCCS	[M-2H]-	177.225	30932474
DeepCCS	[M+Na]+	152.111	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galegine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	1150.5	Semi standard non polar	33892256
Galegine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	939.7	Standard non polar	33892256
Galegine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	1781.9	Standard polar	33892256
Galegine,1TMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C	1494.2	Semi standard non polar	33892256
Galegine,1TMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C	1280.1	Standard non polar	33892256
Galegine,1TMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C	2329.4	Standard polar	33892256
Galegine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1182.9	Semi standard non polar	33892256
Galegine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1118.2	Standard non polar	33892256
Galegine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1510.7	Standard polar	33892256
Galegine,2TMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C	1607.3	Semi standard non polar	33892256
Galegine,2TMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C	1352.7	Standard non polar	33892256
Galegine,2TMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2284.8	Standard polar	33892256
Galegine,2TMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	1604.6	Semi standard non polar	33892256
Galegine,2TMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	1489.6	Standard non polar	33892256
Galegine,2TMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2282.8	Standard polar	33892256
Galegine,3TMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1635.7	Semi standard non polar	33892256
Galegine,3TMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1512.6	Standard non polar	33892256
Galegine,3TMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1976.9	Standard polar	33892256
Galegine,4TMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1738.9	Semi standard non polar	33892256
Galegine,4TMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1674.7	Standard non polar	33892256
Galegine,4TMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1745.0	Standard polar	33892256
Galegine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1422.4	Semi standard non polar	33892256
Galegine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1266.1	Standard non polar	33892256
Galegine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1917.6	Standard polar	33892256
Galegine,1TBDMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C	1672.6	Semi standard non polar	33892256
Galegine,1TBDMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C	1462.9	Standard non polar	33892256
Galegine,1TBDMS,isomer #2	CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C	2501.9	Standard polar	33892256
Galegine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1668.4	Semi standard non polar	33892256
Galegine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1710.4	Standard non polar	33892256
Galegine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1709.4	Standard polar	33892256
Galegine,2TBDMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2001.8	Semi standard non polar	33892256
Galegine,2TBDMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1707.6	Standard non polar	33892256
Galegine,2TBDMS,isomer #2	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2334.3	Standard polar	33892256
Galegine,2TBDMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1941.8	Semi standard non polar	33892256
Galegine,2TBDMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1849.6	Standard non polar	33892256
Galegine,2TBDMS,isomer #3	CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2450.1	Standard polar	33892256
Galegine,3TBDMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2174.4	Semi standard non polar	33892256
Galegine,3TBDMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2095.3	Standard non polar	33892256
Galegine,3TBDMS,isomer #1	CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2202.4	Standard polar	33892256
Galegine,4TBDMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2445.0	Semi standard non polar	33892256
Galegine,4TBDMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2411.4	Standard non polar	33892256
Galegine,4TBDMS,isomer #1	CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2121.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 10V, Positive-QTOF	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 20V, Positive-QTOF	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 40V, Positive-QTOF	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 10V, Negative-QTOF	splash10-00di-0090000000-50989b99dcd78330b46f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 20V, Negative-QTOF	splash10-00di-0090000000-50989b99dcd78330b46f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galegine 40V, Negative-QTOF	splash10-00di-0090000000-50989b99dcd78330b46f	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004486

KNApSAcK ID

Not Available

Chemspider ID

79812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Galegine (HMDB0302415)

MOL for HMDB0302415 (Galegine)

3D MOL for HMDB0302415 (Galegine)

3D SDF for HMDB0302415 (Galegine)

3D-SDF for HMDB0302415 (Galegine)

PDB for HMDB0302415 (Galegine)

3D PDB for HMDB0302415 (Galegine)

SMILES for HMDB0302415 (Galegine)

INCHI for HMDB0302415 (Galegine)

Structure for HMDB0302415 (Galegine)

3D Structure for HMDB0302415 (Galegine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra