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Showing metabocard for 1,2-Diacylglycerol-LD-PS-pool (HMDB0062271)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:41:05 UTC
Update Date2023-02-21 17:30:47 UTC
HMDB IDHMDB0062271
Secondary Accession Numbers
  • HMDB62271
Metabolite Identification
Common Name1,2-Diacylglycerol-LD-PS-pool
DescriptionChloropicrin, also known as PS, is a chemical compound currently used as a broad-spectrum antimicrobial, fungicide, herbicide, insecticide, and nematicide. Chloropicrin can be absorbed systemically through inhalation, ingestion, and the skin. At high concentrations it is severely irritating to the lungs, eyes, and skin. In World War I German forces used concentrated chloropicrin against Allied forces as a tear gas. While not as lethal as other chemical weapons, it caused vomiting and forced Allied soldiers to remove their masks to vomit, exposing them to other, more toxic chemical gases used as weapons during the war. (Wikipedia
Structure
Data?1677000647
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)


  Mrv0541 09071422412D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Cl  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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

HMDB0062271
     RDKit          3D
1,2-Diacylglycerol-LD-PS-pool
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.5878   -0.8258   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.0871    0.0181 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4637    1.1955    0.6100 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5381   -0.0797   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    1.2510   -0.9729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.6352   -0.7494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.0071    1.6331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)


  Mrv0541 09071422412D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Cl  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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062271

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

> <INCHI_KEY>
LFHISGNCFUNFFM-UHFFFAOYSA-N

> <FORMULA>
CCl3NO2

> <MOLECULAR_WEIGHT>
164.375

> <EXACT_MASS>
162.89946137

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
10.572002076730907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(nitro)methane

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4710852379999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
9.194700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropicrin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

HMDB0062271
     RDKit          3D
1,2-Diacylglycerol-LD-PS-pool
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.5878   -0.8258   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.0871    0.0181 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4637    1.1955    0.6100 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5381   -0.0797   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    1.2510   -0.9729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.6352   -0.7494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.0071    1.6331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

HEADER    PROTEIN                                 07-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-14         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2 Cl   UNK     0       3.080   2.667   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       0.976   2.104   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.644   0.564   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

COMPND    HMDB0062271
HETATM    1  O1  UNL     1       1.588  -0.826  -0.479  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.900   0.087   0.018  1.00  0.00           N1+
HETATM    3  O2  UNL     1       1.464   1.196   0.610  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.538  -0.080  -0.060  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -1.288   1.251  -0.973  1.00  0.00          CL  
HETATM    6 CL2  UNL     1      -0.986  -1.635  -0.749  1.00  0.00          CL  
HETATM    7 CL3  UNL     1      -1.139   0.007   1.633  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6    7
END
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SMILES for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

ClC(Cl)(Cl)N(=O)=O
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INCHI for HMDB0062271 (1,2-Diacylglycerol-LD-PS-pool)

InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1-TrichloronitromethaneChEBI
CCL3NO2ChEBI
ChlorpikrinChEBI
CL3CNO2ChEBI
TrichlornitromethanChEBI
TrichloronitromethaneChEBI
Chemical FormulaCCl3NO2
Average Molecular Weight164.375
Monoisotopic Molecular Weight162.89946137
IUPAC Nametrichloro(nitro)methane
Traditional Namechloropicrin
CAS Registry Number76-06-2
SMILES
ClC(Cl)(Cl)N(=O)=O
InChI Identifier
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
InChI KeyLFHISGNCFUNFFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • C-nitro compound
  • Trihalomethane
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organochloride
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.13 g/lALOGPS
LogP2.10ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.1ALOGPS
logP2.47ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity9.19 m³·mol⁻¹ChemAxon
Polarizability10.57 ųChemAxon
Number of Rings0ChemAxon
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]+123.97830932474
DeepCCS[M-H]-121.1730932474
DeepCCS[M-2H]-157.56930932474
DeepCCS[M+Na]+132.33230932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+122.232859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-113.932859911
AllCCS[M+Na-2H]-117.732859911
AllCCS[M+HCOO]-121.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-LD-PS-poolClC(Cl)(Cl)N(=O)=O1368.6Standard polar33892256
1,2-Diacylglycerol-LD-PS-poolClC(Cl)(Cl)N(=O)=O743.5Standard non polar33892256
1,2-Diacylglycerol-LD-PS-poolClC(Cl)(Cl)N(=O)=O828.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-1900000000-b880bd911a7b1c3641bd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0159-7900000000-67b245e8df3a0c1c871e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 10V, Positive-QTOFsplash10-03di-2900000000-b87302c8573f1a84d7ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 20V, Positive-QTOFsplash10-0002-0900000000-490e14dcba0ab27abbb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 40V, Positive-QTOFsplash10-0002-9800000000-3bd82ea05629ac1f4c592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 10V, Negative-QTOFsplash10-03di-0900000000-2f6b786f0387e1a5d1cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 20V, Negative-QTOFsplash10-03di-1900000000-1186710e20df73f207cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 40V, Negative-QTOFsplash10-014i-2900000000-0b318d856df2dfe79f852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 10V, Positive-QTOFsplash10-03di-0900000000-d1165238c528e9ffc9582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 20V, Positive-QTOFsplash10-03di-0900000000-d1165238c528e9ffc9582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PS-pool 40V, Positive-QTOFsplash10-03xr-0900000000-7e7b4cf50bc251d9a8692021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDC18445
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloropicrin
METLIN IDNot Available
PubChem Compound6423
PDB IDNot Available
ChEBI ID39285
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 ReferencesNot Available