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Showing metabocard for Propamocarb (HMDB0341191)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:35:47 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341191
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropamocarb
DescriptionPropamocarb belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Propamocarb is a very strong basic compound (based on its pKa). Propamocarb is a potentially toxic compound. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. Contraction of the pupils with blurred vision, incoordination, muscle twitching and slurred speech have been reported.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341191 (Propamocarb)


  Mrv1652307282022142D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0341191 (Propamocarb)

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3D SDF for HMDB0341191 (Propamocarb)

  Mrv1652307282022142D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)

> <INCHI_KEY>
WZZLDXDUQPOXNW-UHFFFAOYSA-N

> <FORMULA>
C9H20N2O2

> <MOLECULAR_WEIGHT>
188.2673

> <EXACT_MASS>
188.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436451478417503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl N-[3-(dimethylamino)propyl]carbamate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.7706134846666659

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180040520741166

> <JCHEM_PKA_STRONGEST_BASIC>
9.297824084525429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
53.14330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propamocarb

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341191 (Propamocarb)
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PDB for HMDB0341191 (Propamocarb)
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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.907   5.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      19.909   5.335   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for HMDB0341191 (Propamocarb)
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SMILES for HMDB0341191 (Propamocarb)
CCCOC(=O)NCCCN(C)C
Download
INCHI for HMDB0341191 (Propamocarb)
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PropamocarbeChEBI
Propyl (3-(dimethylamino)propyl)carbamateChEBI
Propyl 3-(dimethylamino)propylcarbamateChEBI
Propyl N-[3-(dimethylamino)propyl]carbamateChEBI
Propyl (3-(dimethylamino)propyl)carbamic acidGenerator
Propyl 3-(dimethylamino)propylcarbamic acidGenerator
Propyl N-[3-(dimethylamino)propyl]carbamic acidGenerator
PrevicurMeSH
Propamocarb monohydrochlorideMeSH
Propyl(3-(dimethylamino)propyl)carbamate monohydrochlorideMeSH
Chemical FormulaC9H20N2O2
Average Molecular Weight188.2673
Monoisotopic Molecular Weight188.152477894
IUPAC Namepropyl N-[3-(dimethylamino)propyl]carbamate
Traditional Namepropamocarb
CAS Registry NumberNot Available
SMILES
CCCOC(=O)NCCCN(C)C
InChI Identifier
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
InChI KeyWZZLDXDUQPOXNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentCarbamate esters  
Alternative Parents
Substituents
  • Carbamic acid ester
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Carbonic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1ALOGPS
logP0.77ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)16.18ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.14 m³·mol⁻¹ChemAxon
Polarizability22.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propamocarb GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 13V, positive-QTOFsplash10-0f6x-0900000000-873a325a84c6dbc6bee22020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 5V, positive-QTOFsplash10-000i-0900000000-92087a38838b583b4a7d2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 11V, positive-QTOFsplash10-000i-0900000000-3c477777fce241a505442020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 16V, positive-QTOFsplash10-0udi-0900000000-789848dcf9622f7b11582020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 22V, positive-QTOFsplash10-0udi-1900000000-d562e26ee5bbd46c19b52020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 28V, positive-QTOFsplash10-0udi-2900000000-0365de5ebdc7b565ff812020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-ITFT 33V, positive-QTOFsplash10-0udi-4900000000-8b70973112cba329d2af2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-QTOF 10V, positive-QTOFsplash10-000i-0900000000-6da3f000dfd6b416dec92020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-QTOF 20V, positive-QTOFsplash10-000l-0900000000-8c87479fb8c6a80f8c302020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-QTOF 30V, positive-QTOFsplash10-004l-0900000000-d2e333be530cd31b6cb82020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propamocarb LC-ESI-QTOF 22V, positive-QTOFsplash10-0udi-2900000000-d09d67c40a2fc1ba5eab2020-08-04HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  10V, Positive-QTOFsplash10-0f7c-6900000000-5a1c9dda4f6020c593702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  20V, Positive-QTOFsplash10-0udl-9600000000-39088f2ead1f86a0a3cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  40V, Positive-QTOFsplash10-059f-9000000000-d597f8f385668d0b3fc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  10V, Negative-QTOFsplash10-004i-3900000000-cdbf9f495fa84c1e5e382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  20V, Negative-QTOFsplash10-002f-9600000000-e947524fbc96af70ce872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propamocarb  40V, Negative-QTOFsplash10-0536-9200000000-80f2ea9b18dd78d819342016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 IDNot Available
KEGG Compound IDC18885  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropamocarb  
METLIN IDNot Available
PubChem Compound32490  
PDB IDNot Available
ChEBI ID82033  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]