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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:09 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035360

Secondary Accession Numbers

HMDB35360

Metabolite Identification

Common Name

N-Methyl-1-deoxynojirimycin

Description

N-Methyl-1-deoxynojirimycin belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. N-Methyl-1-deoxynojirimycin has been detected, but not quantified in, fruits. This could make N-methyl-1-deoxynojirimycin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N-Methyl-1-deoxynojirimycin.

Structure

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

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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    5    8                                                       
CONECT    3    4    9                                                       
CONECT    4    3    6    8                                                  
CONECT    5    2    7   10                                                  
CONECT    6    4    7   11                                                  
CONECT    7    5    6   12                                                  
CONECT    8    1    2    4                                                  
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0255187
HETATM    1  C1  UNL     1       1.227   2.087   0.103  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.312   0.963   0.106  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.932   1.392  -0.486  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.918   0.274  -0.652  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.106   0.586   0.049  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.445  -1.034  -0.133  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.658  -1.072   1.254  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.023  -1.360  -0.421  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.437  -2.190   0.628  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.871  -0.180  -0.589  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.191  -0.501   0.122  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.779  -1.595  -0.503  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.850   2.130  -0.811  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.901   2.091   0.964  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.633   3.023   0.121  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.360   2.176   0.172  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.772   1.897  -1.481  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.243   0.154  -1.718  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.707   1.147  -0.459  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.080  -1.837  -0.572  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.642  -1.240   1.383  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.058  -1.996  -1.337  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.003  -3.057   0.631  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.104   0.050  -1.645  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.860   0.357   0.166  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.889  -0.818   1.156  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.777  -1.447  -0.513  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   10
CONECT    3    4   16   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   24
CONECT   11   12   25   26
CONECT   12   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,5-Dideoxy-1,5-(methylimino)-D-glucitol	HMDB
1,5-Dideoxy-1,5-(methylimino)-D-glucitol, 9ci	HMDB
1,5-Dideoxy-1,5-imino-1-methyl-D-sorbitol	HMDB
Mednj	HMDB
N-Methyl-DNJ	HMDB
N-Methyldeoxynojirimycin	HMDB
N-Methyldesoxynojirimycin	HMDB
N-Methylmoranolin	HMDB
N-Methylmoranoline	HMDB
NMDNJ	HMDB
N-Methyl-1-deoxynojirimycin	MeSH
N-Methyldeoxy-nojirimycin	MeSH
MOR-14	MeSH

Chemical Formula

C₇H₁₅NO₄

Average Molecular Weight

177.1983

Monoisotopic Molecular Weight

177.100107973

IUPAC Name

2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

CAS Registry Number

69567-10-8

SMILES

CN1CC(O)C(O)C(O)C1CO

InChI Identifier

InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3

InChI Key

AAKDPDFZMNYDLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Polyol
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.40	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1040 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.5	ChemAxon
logS	0.77	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	84.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.87 m³·mol⁻¹	ChemAxon
Polarizability	17.82 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	138.163	31661259
DarkChem	[M-H]-	134.118	31661259
DeepCCS	[M+H]+	134.067	30932474
DeepCCS	[M-H]-	131.064	30932474
DeepCCS	[M-2H]-	167.937	30932474
DeepCCS	[M+Na]+	143.365	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	136.9	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	136.3	32859911
AllCCS	[M+Na-2H]-	137.5	32859911
AllCCS	[M+HCOO]-	138.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-1-deoxynojirimycin	CN1CC(O)C(O)C(O)C1CO	3275.6	Standard polar	33892256
N-Methyl-1-deoxynojirimycin	CN1CC(O)C(O)C(O)C1CO	1725.1	Standard non polar	33892256
N-Methyl-1-deoxynojirimycin	CN1CC(O)C(O)C(O)C1CO	1662.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-1-deoxynojirimycin,1TMS,isomer #1	CN1CC(O[Si](C)(C)C)C(O)C(O)C1CO	1704.2	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TMS,isomer #2	CN1CC(O)C(O[Si](C)(C)C)C(O)C1CO	1691.7	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TMS,isomer #3	CN1CC(O)C(O)C(O[Si](C)(C)C)C1CO	1709.4	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TMS,isomer #4	CN1CC(O)C(O)C(O)C1CO[Si](C)(C)C	1710.5	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #1	CN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO	1713.9	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #2	CN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO	1721.0	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #3	CN1CC(O[Si](C)(C)C)C(O)C(O)C1CO[Si](C)(C)C	1729.6	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #4	CN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	1721.7	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #5	CN1CC(O)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	1709.7	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TMS,isomer #6	CN1CC(O)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	1734.8	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TMS,isomer #1	CN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	1780.4	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TMS,isomer #2	CN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	1747.5	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TMS,isomer #3	CN1CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	1774.5	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TMS,isomer #4	CN1CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	1748.3	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,4TMS,isomer #1	CN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	1863.3	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TBDMS,isomer #1	CN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO	1908.2	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TBDMS,isomer #2	CN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	1904.9	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TBDMS,isomer #3	CN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	1920.3	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,1TBDMS,isomer #4	CN1CC(O)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	1936.7	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #1	CN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2136.2	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #2	CN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2144.9	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #3	CN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2176.9	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #4	CN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	2136.2	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #5	CN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	2147.2	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,2TBDMS,isomer #6	CN1CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2183.8	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TBDMS,isomer #1	CN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	2410.9	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TBDMS,isomer #2	CN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	2416.0	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TBDMS,isomer #3	CN1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2424.3	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,3TBDMS,isomer #4	CN1CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2420.8	Semi standard non polar	33892256
N-Methyl-1-deoxynojirimycin,4TBDMS,isomer #1	CN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2670.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9800000000-5cd43dcef3e2d761193f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (4 TMS) - 70eV, Positive	splash10-0o91-3789400000-d330caf2327e9fc8b60d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-deoxynojirimycin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 10V, Positive-QTOF	splash10-01t9-0900000000-7c4e1180850a0e0fb13b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 20V, Positive-QTOF	splash10-03dl-1900000000-1efebc4b163e8f157711	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 40V, Positive-QTOF	splash10-0006-9800000000-c728572cb34a93e928d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 10V, Negative-QTOF	splash10-004i-0900000000-172ccbbdf52ec5cfe2b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 20V, Negative-QTOF	splash10-056s-3900000000-649be6cba32df74e8da7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 40V, Negative-QTOF	splash10-006x-9000000000-a9c8a143fbb8279218af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 10V, Positive-QTOF	splash10-004i-0900000000-a4a143244828a5b81be0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 20V, Positive-QTOF	splash10-004i-4900000000-5b5c5fba62bfed29f93a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 40V, Positive-QTOF	splash10-0006-9000000000-377f1da225721a36a30e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 10V, Negative-QTOF	splash10-004i-0900000000-64efcf6f60311ed0674c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 20V, Negative-QTOF	splash10-004i-2900000000-c5da87dabacd0951d5e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-deoxynojirimycin 40V, Negative-QTOF	splash10-0006-9100000000-d3b6ede8e6dd15ecb9d5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB014032

KNApSAcK ID

C00051703

Chemspider ID

4228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4381

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Methyl-1-deoxynojirimycin (HMDB0035360)

MOL for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

3D MOL for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

3D SDF for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

3D-SDF for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

PDB for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

3D PDB for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

SMILES for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

INCHI for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

Structure for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

3D Structure for HMDB0035360 (N-Methyl-1-deoxynojirimycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra