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Showing metabocard for [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate (HMDB0242147)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 04:55:13 UTC
Update Date2021-09-14 14:58:00 UTC
HMDB IDHMDB0242147
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate
Description[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)


  Mrv1652308272107052D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -1.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  4  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
  8 10  1  4  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
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3D MOL for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

HMDB0242147
     RDKit          3D
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4794   -1.5131   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.3358    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.8566   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    1.9153    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.0103   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.1082   -0.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.4542   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.1348   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    2.0181    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.3340    0.7694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.5009   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.6898    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7625    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -1.4083   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -2.3835   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    2.7897   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    2.0955   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    2.7754    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.8573   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.3652    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.2460    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.4298    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  9 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)


  Mrv1652308272107052D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -1.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  4  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
  8 10  1  4  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242147

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(O)ON=C1SCSC1C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O2S2/c1-4-5(12-3-11-4)8-10-6(9)7-2/h4H,3H2,1-2H3,(H,7,9)

> <INCHI_KEY>
XBGUTAISSLTGIB-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O2S2

> <MOLECULAR_WEIGHT>
206.28

> <EXACT_MASS>
206.018369918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.332257015963258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl{[(5-methyl-1,3-dithiolan-4-ylidene)amino]oxy}carboximidic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
2.0916783456666663

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.958535510084154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337379539410548

> <JCHEM_PKA_STRONGEST_BASIC>
1.060223077729575

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
50.975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl{[(5-methyl-1,3-dithiolan-4-ylidene)amino]oxy}carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

HMDB0242147
     RDKit          3D
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4794   -1.5131   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.3358    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.8566   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    1.9153    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.0103   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.1082   -0.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.4542   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.1348   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    2.0181    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.3340    0.7694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.5009   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.6898    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7625    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -1.4083   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -2.3835   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    2.7897   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    2.0955   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    2.7754    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.8573   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.3652    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.2460    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.4298    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  9 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.299  -3.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.475  -0.886   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.619  -1.917   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.651   1.651   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.010  -1.362   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3   11   12                                                       
CONECT    4    1    5   11                                                  
CONECT    5    4    8   12                                                  
CONECT    6    7    9   10                                                  
CONECT    7    2    6                                                       
CONECT    8    5   10                                                       
CONECT    9    6                                                            
CONECT   10    6    8                                                       
CONECT   11    3    4                                                       
CONECT   12    3    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

COMPND    HMDB0242147
HETATM    1  C1  UNL     1       2.479  -1.513  -0.396  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.161  -0.336   0.057  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.719   0.857  -0.056  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.474   1.915   0.422  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.474   1.010  -0.669  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.454   0.108  -0.490  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.760   0.454  -0.232  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.270   2.135  -0.078  1.00  0.00           S  
HETATM    9  C4  UNL     1      -3.071   2.018   0.107  1.00  0.00           C  
HETATM   10  S2  UNL     1      -3.210   0.334   0.769  1.00  0.00           S  
HETATM   11  C5  UNL     1      -1.846  -0.501  -0.041  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.338  -1.690   0.725  1.00  0.00           C  
HETATM   13  H1  UNL     1       1.682  -1.763   0.318  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.034  -1.408  -1.412  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.190  -2.384  -0.498  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.603   2.790  -0.069  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.512   2.095  -0.899  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.460   2.775   0.814  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.195  -0.857  -1.027  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.181  -2.365   0.973  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.653  -2.246   0.051  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.776  -1.430   1.631  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   16
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   11
CONECT   11   12   19
CONECT   12   20   21   22
END
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SMILES for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

CN=C(O)ON=C1SCSC1C
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INCHI for HMDB0242147 ([(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate)

InChI=1S/C6H10N2O2S2/c1-4-5(12-3-11-4)8-10-6(9)7-2/h4H,3H2,1-2H3,(H,7,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(5-Methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamic acidGenerator
Chemical FormulaC6H10N2O2S2
Average Molecular Weight206.28
Monoisotopic Molecular Weight206.018369918
IUPAC NameN-methyl{[(5-methyl-1,3-dithiolan-4-ylidene)amino]oxy}carboximidic acid
Traditional NameN-methyl{[(5-methyl-1,3-dithiolan-4-ylidene)amino]oxy}carboximidic acid
CAS Registry NumberNot Available
SMILES
CN=C(O)ON=C1SCSC1C
InChI Identifier
InChI=1S/C6H10N2O2S2/c1-4-5(12-3-11-4)8-10-6(9)7-2/h4H,3H2,1-2H3,(H,7,9)
InChI KeyXBGUTAISSLTGIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiolanes
Sub Class1,3-dithiolanes
Direct Parent1,3-dithiolanes
Alternative Parents
Substituents
  • 1,3-dithiolane
  • Thioacetal
  • Carbonic acid derivative
  • Dialkylthioether
  • Thioether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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
logP1.11ALOGPS
logP2.09ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)1.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.98 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.15130932474
DeepCCS[M-H]-134.56730932474
DeepCCS[M-2H]-170.42830932474
DeepCCS[M+Na]+145.64930932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamateCN=C(O)ON=C1SCSC1C2443.2Standard polar33892256
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamateCN=C(O)ON=C1SCSC1C1660.4Standard non polar33892256
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamateCN=C(O)ON=C1SCSC1C1791.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9300000000-d92cc600bb87a02824382021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 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 - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 10V, Positive-QTOFsplash10-0udi-0900000000-21d11640bdc218d703f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 20V, Positive-QTOFsplash10-0kai-1920000000-15926d351bdd0fe513d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 40V, Positive-QTOFsplash10-0540-9300000000-7e66d444b7610b6c65bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 10V, Negative-QTOFsplash10-014i-1910000000-50989ccf17e5e1c574f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 20V, Negative-QTOFsplash10-004j-9300000000-47c7cc9170fe8b3266442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate 40V, Negative-QTOFsplash10-056r-9000000000-d2ed7f10d906d02f251f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43013
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]