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Showing metabocard for 1,2-Diacylglycerol-LD-PI-pool (HMDB0062270)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:41:03 UTC
Update Date2023-02-21 17:30:47 UTC
HMDB IDHMDB0062270
Secondary Accession Numbers
  • HMDB62270
Metabolite Identification
Common Name1,2-Diacylglycerol-LD-PI-pool
Description1,2-Diacylglycerol-LD-PI-pool, also known as PI or carbanil, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. 1,2-Diacylglycerol-LD-PI-pool is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-Diacylglycerol-LD-PI-pool is a potentially toxic compound. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Cyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy.
Structure
Data?1677000647
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)


  Mrv1652305261923522D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

HMDB0062270
     RDKit          3D
1,2-Diacylglycerol-LD-PI-pool
 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0423    0.5828    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.4060    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.1243   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.0978   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    1.0787    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1031    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.0621    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -1.2422    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.2665   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    2.0155    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    2.0305    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.0444    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -2.1914    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -2.1880   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)


  Mrv1652305261923522D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062270

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
DGTNSSLYPYDJGL-UHFFFAOYSA-N

> <FORMULA>
C7H5NO

> <MOLECULAR_WEIGHT>
119.1207

> <EXACT_MASS>
119.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.696872682282038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatobenzene

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.8828014586666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.775267366309488

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
35.129999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl isocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

HMDB0062270
     RDKit          3D
1,2-Diacylglycerol-LD-PI-pool
 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0423    0.5828    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.4060    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.1243   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.0978   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    1.0787    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1031    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.0621    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -1.2422    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.2665   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    2.0155    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    2.0305    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.0444    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -2.1914    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -2.1880   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
M  END
Download

PDB for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

COMPND    HMDB0062270
HETATM    1  O1  UNL     1       4.042   0.583   0.638  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.926   0.406   0.132  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.077  -0.124  -0.671  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.726  -0.098  -0.275  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.106   1.079   0.047  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.217   1.103   0.435  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.941  -0.062   0.505  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.314  -1.242   0.181  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.017  -1.266  -0.210  1.00  0.00           C  
HETATM   10  H1  UNL     1       0.630   2.015   0.007  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.732   2.031   0.696  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.994  -0.044   0.814  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.845  -2.191   0.221  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.519  -2.188  -0.467  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7    8   12
CONECT    8    9    9   13
CONECT    9   14
END
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SMILES for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

O=C=NC1=CC=CC=C1
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INCHI for HMDB0062270 (1,2-Diacylglycerol-LD-PI-pool)

InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CarbanilChEBI
Isocyanic acid, phenyl esterChEBI
Phenyl carbonimideChEBI
PhenylcarbimideChEBI
PhNCOChEBI
PIChEBI
PICChEBI
Isocyanate, phenyl esterGenerator
Phenyl isocyanic acidHMDB
Phenyl isocyanate, 14C-labeled CPDHMDB
Chemical FormulaC7H5NO
Average Molecular Weight119.1207
Monoisotopic Molecular Weight119.037113787
IUPAC Nameisocyanatobenzene
Traditional Namephenyl isocyanate
CAS Registry Number103-71-9
SMILES
O=C=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChI KeyDGTNSSLYPYDJGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.74 g/lALOGPS
LogP1.30ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.3ALOGPS
logP1.88ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.13 m³·mol⁻¹ChemAxon
Polarizability11.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.17831661259
DarkChem[M-H]-118.68231661259
DeepCCS[M+H]+124.89530932474
DeepCCS[M-H]-121.81430932474
DeepCCS[M-2H]-158.6830932474
DeepCCS[M+Na]+133.77430932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-122.032859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-LD-PI-poolO=C=NC1=CC=CC=C11842.5Standard polar33892256
1,2-Diacylglycerol-LD-PI-poolO=C=NC1=CC=CC=C11153.2Standard non polar33892256
1,2-Diacylglycerol-LD-PI-poolO=C=NC1=CC=CC=C1981.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool EI-B (Non-derivatized)splash10-014i-9800000000-e9dab12b4b75a24bbf572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool EI-B (Non-derivatized)splash10-014i-9800000000-e9dab12b4b75a24bbf572018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-287f0a2529e025f628fe2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-02tc-9300000000-2ad487bf457f70a7b7af2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 10V, Positive-QTOFsplash10-00di-0900000000-c6404c22cbedb4c88ed62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 20V, Positive-QTOFsplash10-00di-0900000000-060d6e8c291f812bd15a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 40V, Positive-QTOFsplash10-00di-6900000000-3da7c2a24c7ae532965d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 10V, Negative-QTOFsplash10-014i-0900000000-82b9326983fdd9820a882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 20V, Negative-QTOFsplash10-014i-0900000000-82b9326983fdd9820a882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 40V, Negative-QTOFsplash10-014i-3900000000-e5eb02eae55efd00ba8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 10V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 20V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 40V, Negative-QTOFsplash10-014i-9200000000-5567121493ffaf5d16e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 10V, Positive-QTOFsplash10-00di-0900000000-0e7b8f26b3bbd86a97ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 20V, Positive-QTOFsplash10-00di-1900000000-b1eaeff85b64e1f5ad442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PI-pool 40V, Positive-QTOFsplash10-014i-9000000000-498b7964d2c0a8237a532021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenylisocyanate
METLIN IDNot Available
PubChem Compound7672
PDB IDNot Available
ChEBI ID53806
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