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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:07:42 UTC

Update Date

2021-09-26 23:00:36 UTC

HMDB ID

HMDB0249612

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbaryl

Description

Carbaril, also known as sevin or antigale, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on Carbaril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbaryl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbaryl 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

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


  Mrv1652307282022152D          

 15 16  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249612

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

> <INCHI_KEY>
CVXBEEMKQHEXEN-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.2212

> <EXACT_MASS>
201.078978601

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.121722517952495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalen-1-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4601140790000002

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770016867840848

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
57.214000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbaryl

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   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   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6   10                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0249612
HETATM    1  C1  UNL     1       4.420   0.406   0.810  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.481   0.370  -0.266  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.181  -0.159  -0.045  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.831  -0.600   1.079  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.222  -0.220  -1.058  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.047  -0.736  -0.841  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.319  -2.095  -1.032  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.595  -2.567  -0.804  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.565  -1.681  -0.393  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.307  -0.323  -0.198  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.291   0.540   0.212  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.012   1.875   0.397  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.730   2.312   0.161  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.720   1.473  -0.251  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.029   0.141  -0.428  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.284   1.052   0.662  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.841   0.681   1.739  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.815  -0.636   0.939  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.757   0.729  -1.192  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.452  -2.756  -1.350  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.799  -3.619  -0.953  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.563  -2.041  -0.213  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.277   0.130   0.380  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.795   2.520   0.715  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.522   3.373   0.311  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.286   1.830  -0.434  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Naphthalenol, methylcarbamate	ChEBI
1-Naphthalenyl methylcarbamate	ChEBI
1-Naphthol N-methylcarbamate	ChEBI
1-Naphthyl N-methylcarbamate	ChEBI
alpha-Naphthyl N-methylcarbamate	ChEBI
N-Methyl-1-naphthyl carbamate	ChEBI
N-Methyl-alpha-naphthylurethan	ChEBI
Sevin	ChEBI
Flea and tick powder	Kegg
1-Naphthalenol, methylcarbamic acid	Generator
1-Naphthalenyl methylcarbamic acid	Generator
1-Naphthol N-methylcarbamic acid	Generator
1-Naphthyl N-methylcarbamic acid	Generator
a-Naphthyl N-methylcarbamate	Generator
a-Naphthyl N-methylcarbamic acid	Generator
alpha-Naphthyl N-methylcarbamic acid	Generator
Α-naphthyl N-methylcarbamate	Generator
Α-naphthyl N-methylcarbamic acid	Generator
N-Methyl-1-naphthyl carbamic acid	Generator
N-Methyl-a-naphthylurethan	Generator
N-Methyl-α-naphthylurethan	Generator
1-Naphthyl-N-methylcarbamate	MeSH
Antigale	MeSH
Carbaryl, manganese (2+) salt	MeSH
Carbaryl, nickel (2+) salt	MeSH
Carbyl	MeSH
Carylderm	MeSH
Concentrat vo 18	MeSH
Dog net insecticide poudre	MeSH
Dog-net insecticide poudre	MeSH
DogNet insecticide poudre	MeSH
Fido's free itch	MeSH
Fido's free-itch	MeSH
Fido's freeitch	MeSH
g Wizz	MeSH
g-Wizz	MeSH
GWizz	MeSH
Joseph lyddy	MeSH
Lyddy, joseph	MeSH
Moureau, poudre insecticide	MeSH
Océcoxil	MeSH
Poudre insecticide moureau	MeSH
Poudre insecticide vetoquinol	MeSH
Poutic	MeSH
Skatta tick flea louse powder	MeSH
Sépou	MeSH
Tigal	MeSH
VO 18, concentrat	MeSH
Vetoquinol, poudre insecticide	MeSH
Insecticide moureau, poudre	MeSH
Insecticide vetoquinol, poudre	MeSH
Biové brand OF carbaril	MeSH
Carbaril avicopharma brand	MeSH
Carbaril novartis brand	MeSH
Carbaril ornis brand	MeSH
Novartis brand OF carbaril	MeSH
Carbaril biové brand	MeSH
Carbaril mavlab brand	MeSH
Clément brand OF carbaril	MeSH
intraveno Brand OF carbaril	MeSH
Carbaril clément brand	MeSH
Carbaril intraveno brand	MeSH
Coophavet brand OF carbaril	MeSH
Mavlab brand OF carbaril	MeSH
Sanofi brand OF carbaril	MeSH
18, Concentrat vo	MeSH
Avicopharma brand OF carbaril	MeSH
Carbaril coophavet brand	MeSH
Carbaril sanofi brand	MeSH
Carbaril sogeval brand	MeSH
Carbaril virbac brand	MeSH
Carbaril vétoquinol brand	MeSH
David veterinary laboratories brand OF carbaril	MeSH
Ornis brand OF carbaril	MeSH
Sogeval brand OF carbaril	MeSH
Virbac brand OF carbaril	MeSH
Vétoquinol brand OF carbaril	MeSH

Chemical Formula

C₁₂H₁₁NO₂

Average Molecular Weight

201.2212

Monoisotopic Molecular Weight

201.078978601

IUPAC Name

naphthalen-1-yl N-methylcarbamate

Traditional Name

carbaryl

CAS Registry Number

Not Available

SMILES

CNC(=O)OC1=C2C=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

InChI Key

CVXBEEMKQHEXEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

carbamate ester (CHEBI:3390 )
naphthalenes (CHEBI:3390 )
Carbamate pesticides (C07491 )
Carbamate insecticides (C07491 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	2.45	ALOGPS
logP	2.46	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.21 m³·mol⁻¹	ChemAxon
Polarizability	21.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.747	30932474
DeepCCS	[M-H]-	138.351	30932474
DeepCCS	[M-2H]-	173.015	30932474
DeepCCS	[M+Na]+	147.631	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbaryl	CNC(=O)OC1=C2C=CC=CC2=CC=C1	2766.5	Standard polar	33892256
Carbaryl	CNC(=O)OC1=C2C=CC=CC2=CC=C1	1730.8	Standard non polar	33892256
Carbaryl	CNC(=O)OC1=C2C=CC=CC2=CC=C1	1847.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbaryl,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C	1917.9	Semi standard non polar	33892256
Carbaryl,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2079.3	Standard non polar	33892256
Carbaryl,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2543.1	Standard polar	33892256
Carbaryl,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2149.1	Semi standard non polar	33892256
Carbaryl,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2253.1	Standard non polar	33892256
Carbaryl,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2649.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbaryl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbaryl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kf-2900000000-cd5941ba48c8a1e6e58a	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 6V, positive-QTOF	splash10-0002-0900000000-0f6a259cda73758bb362	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 12V, positive-QTOF	splash10-0002-0900000000-b7f930f384eab31c5b9a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 18V, positive-QTOF	splash10-0002-0900000000-0f05f552fc9cc27f32ad	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 24V, positive-QTOF	splash10-0002-0900000000-b107b32762298249759b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 30V, positive-QTOF	splash10-00kb-0900000000-5fa7e3e6fbbd0b4984f6	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 36V, positive-QTOF	splash10-05mk-0900000000-f25c92793e24b051a1c1	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 14V, positive-QTOF	splash10-0002-0900000000-0671e7172ce57703d527	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl NA , positive-QTOF	splash10-05mk-0900000000-7edce946262fe2bbecc2	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QTOF 10V, positive-QTOF	splash10-0002-0900000000-3982cb63a5ee819d7580	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QTOF 20V, positive-QTOF	splash10-0002-0900000000-3b49e20fec83d7fce4a0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QTOF 30V, positive-QTOF	splash10-0002-0900000000-30cc1a92ae5ef5734a1d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QTOF 50V, positive-QTOF	splash10-00or-0900000000-4a62835f5b7d233aebb2	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QTOF 22V, positive-QTOF	splash10-0udi-3390000000-93f9121f559ab52664f9	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 6V, negative-QTOF	splash10-0udl-0890000000-057fbd9004178f688ba2	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 12V, negative-QTOF	splash10-0f6x-0950000000-4439b966eb226b8c6575	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 18V, negative-QTOF	splash10-0006-0900000000-2b41920cc7029e3aa1c7	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 24V, negative-QTOF	splash10-0006-0900000000-b84003c63d2ec3cd314f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 30V, negative-QTOF	splash10-0006-0900000000-1ca23b61d200065465cf	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbaryl LC-ESI-QFT 36V, negative-QTOF	splash10-0006-0900000000-ba100010a53e32483a55	2020-08-04	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 10V, Positive-QTOF	splash10-0f6t-4970000000-f34a6a4b130cb9b4d1b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 20V, Positive-QTOF	splash10-0002-3910000000-7ef7bd590aab9c8b1fa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 40V, Positive-QTOF	splash10-0kbb-9700000000-edce70d41273d856d2e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 10V, Negative-QTOF	splash10-0pb9-9450000000-47f0242f016e80a36b6b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 20V, Negative-QTOF	splash10-0a4l-7920000000-1b72ab1698a1572b484d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbaryl 40V, Negative-QTOF	splash10-0006-4900000000-dfb9ade22f39eb2f59de	2016-08-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00018552

Chemspider ID

5899

KEGG Compound ID

C07491

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbaryl

METLIN ID

Not Available

PubChem Compound

6129

PDB ID

Not Available

ChEBI ID

3390

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

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 ]

Showing metabocard for Carbaryl (HMDB0249612)

MOL for HMDB0249612 (Carbaryl)

3D MOL for HMDB0249612 (Carbaryl)

3D SDF for HMDB0249612 (Carbaryl)

3D-SDF for HMDB0249612 (Carbaryl)

PDB for HMDB0249612 (Carbaryl)

3D PDB for HMDB0249612 (Carbaryl)

SMILES for HMDB0249612 (Carbaryl)

INCHI for HMDB0249612 (Carbaryl)

Structure for HMDB0249612 (Carbaryl)

3D Structure for HMDB0249612 (Carbaryl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra