Hmdb loader

Showing metabocard for Dicamba (HMDB0251180)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:29:18 UTC
Update Date2021-09-26 23:03:02 UTC
HMDB IDHMDB0251180
Secondary Accession NumbersNone
Metabolite Identification
Common NameDicamba
DescriptionDicamba belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. Based on a literature review a significant number of articles have been published on Dicamba. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicamba is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicamba 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251180 (Dicamba)


  Mrv0541 12131414232D          

 13 13  0  0  0  0            999 V2000
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 O   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
  4  5  1  0  0  0  0
  4  6  1  0  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  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0251180 (Dicamba)

HMDB0251180
     RDKit          3D
Dicamba
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3512   -1.1576   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9168    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.0477    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.3302    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.7470    1.5180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.2973    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0231    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.7282   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.3487   -1.0035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.2968   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.6600   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.9999   -1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -2.5735    0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.7898   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.6053   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.1698   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    3.3000    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    2.8068   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -2.4595    1.2803 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
 13 19  1  0
M  END
Download

3D SDF for HMDB0251180 (Dicamba)


  Mrv0541 12131414232D          

 13 13  0  0  0  0            999 V2000
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 O   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
  4  5  1  0  0  0  0
  4  6  1  0  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  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251180

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C=CC(Cl)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

> <INCHI_KEY>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.037

> <EXACT_MASS>
219.969399472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064660709916527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloro-2-methoxybenzoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.6812468110000003

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5424205974504703

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952773309204579

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.38700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicamba

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251180 (Dicamba)

HMDB0251180
     RDKit          3D
Dicamba
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3512   -1.1576   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9168    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.0477    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.3302    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.7470    1.5180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.2973    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0231    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.7282   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.3487   -1.0035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.2968   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.6600   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.9999   -1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -2.5735    0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.7898   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.6053   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.1698   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    3.3000    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    2.8068   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -2.4595    1.2803 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
 13 19  1  0
M  END
Download

PDB for HMDB0251180 (Dicamba)

HEADER    PROTEIN                                 13-DEC-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-14         0                                  
HETATM    1  C   UNK     0      -0.667   2.695   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.667   1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       3.334   0.385   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -2.001  -2.695   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.001   1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0251180 (Dicamba)

COMPND    HMDB0251180
HETATM    1  C1  UNL     1      -2.351  -1.158  -0.472  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.397  -0.917   0.567  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.412   0.048   0.396  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.713   1.330   0.807  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -2.269   1.747   1.518  1.00  0.00          CL  
HETATM    6  C4  UNL     1       0.247   2.297   0.646  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.477   2.023   0.096  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.728   0.728  -0.297  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.292   0.349  -1.004  1.00  0.00          CL  
HETATM   10  C7  UNL     1       0.806  -0.297  -0.165  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.086  -1.660  -0.586  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.805  -2.000  -1.764  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.653  -2.574   0.293  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.909  -1.790  -1.261  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.283  -1.605  -0.081  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.668  -0.170  -0.920  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.002   3.300   0.973  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.237   2.807  -0.026  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.675  -2.459   1.280  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9   10   10
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   19
END
Download

SMILES for HMDB0251180 (Dicamba)

COC1=C(Cl)C=CC(Cl)=C1C(O)=O
Download

INCHI for HMDB0251180 (Dicamba)

InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,6-Dichloro-O-anisic acidChEBI
3,6-Dichloro-O-anisateGenerator
Chemical FormulaC8H6Cl2O3
Average Molecular Weight221.037
Monoisotopic Molecular Weight219.969399472
IUPAC Name3,6-dichloro-2-methoxybenzoic acid
Traditional Namedicamba
CAS Registry NumberNot Available
SMILES
COC1=C(Cl)C=CC(Cl)=C1C(O)=O
InChI Identifier
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChI KeyIWEDIXLBFLAXBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • 2,5-dichlorobenzoic acid
  • O-methoxybenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • Benzoic acid
  • Phenoxy compound
  • 1,4-dichlorobenzene
  • Benzoyl
  • Anisole
  • Phenol ether
  • 1-carboxy-2-haloaromatic compound
  • Methoxybenzene
  • Alkyl aryl ether
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP2.65ALOGPS
logP2.68ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.54ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.39 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.28430932474
DeepCCS[M-H]-137.45730932474
DeepCCS[M-2H]-174.81230932474
DeepCCS[M+Na]+150.35130932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DicambaCOC1=C(Cl)C=CC(Cl)=C1C(O)=O2516.8Standard polar33892256
DicambaCOC1=C(Cl)C=CC(Cl)=C1C(O)=O1651.2Standard non polar33892256
DicambaCOC1=C(Cl)C=CC(Cl)=C1C(O)=O1697.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicamba GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v59-3980000000-0bd605abc160c90f228d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicamba GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicamba GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicamba GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-3920000000-436e1d08520e089a01a82014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 45V, Positive-QTOFsplash10-0udi-0090000000-ee3bff58e8450ae6f9782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 15V, Positive-QTOFsplash10-0udi-0090000000-5c965e5300a84ad69dfc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 35V, Positive-QTOFsplash10-0udi-0090000000-29b0e184b80838ed9bb82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 30V, Positive-QTOFsplash10-0udi-0090000000-647bbcbad7ea630a3dbd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 15V, Positive-QTOFsplash10-0udi-0090000000-ffc652670cf539c2cf312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 15V, Negative-QTOFsplash10-00di-0900000000-ae422dccfd91dfc1861b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 45V, Negative-QTOFsplash10-03di-0900000000-ce9e487c39d285dfd3792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 60V, Negative-QTOFsplash10-03di-0900000000-da5ca0735c3a473426d22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 60V, Negative-QTOFsplash10-0udi-0900000000-b366489534e404c106822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 30V, Positive-QTOFsplash10-0udi-0090000000-0293ef662265899d26ff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 90V, Negative-QTOFsplash10-022i-3900000000-454f9873ef438032c22a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 75V, Negative-QTOFsplash10-03k9-0900000000-b98d3537cefd0dc56ae82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 35V, Negative-QTOFsplash10-00di-0900000000-28afb95419b0374fa4ae2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 35V, Negative-QTOFsplash10-00di-0900000000-7f60791d1e41822ca9fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 60V, Negative-QTOFsplash10-0udi-0900000000-2fd722fcd31d6c9b21392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 15V, Negative-QTOFsplash10-03di-0900000000-7a070b99636431c633a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dicamba 30V, Negative-QTOFsplash10-03di-0900000000-e9b0d6314e8f95d8097f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 10V, Positive-QTOFsplash10-00di-0090000000-01f6e8fade64b8ed834e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 20V, Positive-QTOFsplash10-00di-0190000000-66f15f3794e55195f1fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 40V, Positive-QTOFsplash10-00tg-1920000000-4c9316aab2809e8732af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 10V, Negative-QTOFsplash10-014i-0290000000-7c34aed41d4faaf91ae72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 20V, Negative-QTOFsplash10-00di-0930000000-d5e61e601e763150a0102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 40V, Negative-QTOFsplash10-00di-1900000000-776d811011123acff4e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 10V, Positive-QTOFsplash10-0uk9-0090000000-cb49796a90ef01b22f3f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicamba 20V, Positive-QTOFsplash10-0udi-0090000000-65dccf83cd91040e45042021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID2922
KEGG Compound IDC18597
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDicamba
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID81856
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1334041
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 ]