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Showing metabocard for Aldicarb (HMDB0248124)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:17:38 UTC
Update Date2021-09-26 22:58:14 UTC
HMDB IDHMDB0248124
Secondary Accession NumbersNone
Metabolite Identification
Common NameAldicarb
Descriptionaldicarb belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Based on a literature review very few articles have been published on aldicarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aldicarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aldicarb is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248124 (Aldicarb)


  Mrv1652304051702242D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248124 (Aldicarb)

HMDB0248124
     RDKit          3D
Aldicarb
 26 25  0  0  0  0  0  0  0  0999 V2000
    5.1643    0.1989   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.7195    0.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.4919    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.4787   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.3389    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0925    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.1508    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.0150    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.4696   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.3619    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.1772    1.0544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    1.4195    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -0.0100   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    0.1174    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    1.2617    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.5145    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.5161    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.2605   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    1.5358   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.1249   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.6315    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4452   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.0812   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.4658    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    0.7537    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.2930   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0248124 (Aldicarb)


  Mrv1652304051702242D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248124

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)ON=CC(C)(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)

> <INCHI_KEY>
QGLZXHRNAYXIBU-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O2S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.077598873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.25025017133703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.2756460736666664

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.331549936036655

> <JCHEM_PKA_STRONGEST_BASIC>
1.6313769925478783

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
49.95230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldicarb

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248124 (Aldicarb)

HMDB0248124
     RDKit          3D
Aldicarb
 26 25  0  0  0  0  0  0  0  0999 V2000
    5.1643    0.1989   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.7195    0.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.4919    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.4787   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.3389    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0925    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.1508    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.0150    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.4696   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.3619    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.1772    1.0544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    1.4195    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -0.0100   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    0.1174    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    1.2617    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.5145    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.5161    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.2605   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    1.5358   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.1249   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.6315    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4452   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.0812   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.4658    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    0.7537    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.2930   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0248124 (Aldicarb)

HEADER    PROTEIN                                 05-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-17         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -1.540  -2.667   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0248124 (Aldicarb)

COMPND    HMDB0248124
HETATM    1  C1  UNL     1       5.164   0.199  -0.008  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.165  -0.720   0.453  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.804  -0.492   0.054  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.484   0.479  -0.676  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.771  -1.339   0.459  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.487  -1.092   0.061  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.245  -0.151   0.507  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.614   0.015   0.000  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.543   0.470  -1.427  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.272  -1.362   0.018  1.00  0.00           C  
HETATM   11  S1  UNL     1      -2.521   1.177   1.054  1.00  0.00           S  
HETATM   12  C7  UNL     1      -4.212   1.420   0.479  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.368  -0.010  -1.099  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.053   0.117   0.617  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.803   1.262   0.003  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.424  -1.515   1.051  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.134   0.516   1.245  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.455   0.260  -2.006  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.240   1.536  -1.480  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.721  -0.125  -1.916  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.577  -1.632   1.046  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.072  -1.445  -0.727  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.477  -2.081  -0.272  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.497   2.466   0.686  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.934   0.754   0.982  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.278   1.293  -0.627  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   17
CONECT    8    9   10   11
CONECT    9   18   19   20
CONECT   10   21   22   23
CONECT   11   12
CONECT   12   24   25   26
END
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SMILES for HMDB0248124 (Aldicarb)

CNC(=O)ON=CC(C)(C)SC
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INCHI for HMDB0248124 (Aldicarb)

InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oximeChEBI
2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oximeChEBI
2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oximChEBI
AldicarbeChEBI
TemikMeSH
Chemical FormulaC7H14N2O2S
Average Molecular Weight190.26
Monoisotopic Molecular Weight190.077598873
IUPAC Name[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate
Traditional Namealdicarb
CAS Registry NumberNot Available
SMILES
CNC(=O)ON=CC(C)(C)SC
InChI Identifier
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
InChI KeyQGLZXHRNAYXIBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Biological roleIndustrial application
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
logP1.06ALOGPS
logP1.28ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)1.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.95 m³·mol⁻¹ChemAxon
Polarizability20.25 ųChemAxon
Number of Rings0ChemAxon
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]+139.31130932474
DeepCCS[M-H]-136.67330932474
DeepCCS[M-2H]-172.31130932474
DeepCCS[M+Na]+147.49530932474
AllCCS[M+H]+140.732859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AldicarbCNC(=O)ON=CC(C)(C)SC1728.8Standard polar33892256
AldicarbCNC(=O)ON=CC(C)(C)SC1165.4Standard non polar33892256
AldicarbCNC(=O)ON=CC(C)(C)SC1488.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aldicarb,1TMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C1475.1Semi standard non polar33892256
Aldicarb,1TMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C1602.4Standard non polar33892256
Aldicarb,1TMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C2070.6Standard polar33892256
Aldicarb,1TBDMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C(C)(C)C1731.1Semi standard non polar33892256
Aldicarb,1TBDMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C(C)(C)C1820.1Standard non polar33892256
Aldicarb,1TBDMS,isomer #1CSC(C)(C)C=NOC(=O)N(C)[Si](C)(C)C(C)(C)C2179.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aldicarb GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-69e8edb599543b69a54d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aldicarb 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 - Aldicarb 10V, Positive-QTOFsplash10-00kr-9600000000-b7d59a092462019614422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aldicarb 20V, Positive-QTOFsplash10-000i-9100000000-7a2ccbe26d6d538ad7272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aldicarb 40V, Positive-QTOFsplash10-0005-9000000000-9da54ecceb7a6109d8f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aldicarb 10V, Negative-QTOFsplash10-001i-9500000000-540fc7fdeb10a5f5b9a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aldicarb 20V, Negative-QTOFsplash10-0002-9200000000-c6c7d643cd6e1893ba072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aldicarb 40V, Negative-QTOFsplash10-0006-9000000000-a48b5a2179dd230026d72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID2002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAldicarb
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID2555
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]