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Showing metabocard for 1,2-Diacylglycerol-LD-PE-pool (HMDB0062269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:40:51 UTC
Update Date2023-02-21 17:30:47 UTC
HMDB IDHMDB0062269
Secondary Accession Numbers
  • HMDB0062440
  • HMDB62269
  • HMDB62440
Metabolite Identification
Common Name1,2-Diacylglycerol-LD-PE-pool
DescriptionPentaerithrityl, also known as auxitrans, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Pentaerithrityl is an extremely weak basic (essentially neutral) compound (based on its pKa). In 1983, the "Maison de France" house in Berlin was brought to a near-total collapse by the detonation of 24 kilograms (53 lb) of PETN by terrorist Johannes Weinrich.
Structure
Data?1677000647
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)


  Mrv1652305051800332D          

  9  8  0  0  0  0            999 V2000
   -0.4124    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    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
   -1.2374    0.7145    0.0000 O   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

HMDB0062269
     RDKit          3D
1,2-Diacylglycerol-LD-PE-pool
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5161   -0.5479   -1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.9858   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.0330   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -0.3535    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -1.6038    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.3436    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.2530    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.0487   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.8197   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8971   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.0257   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -1.0090    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.4089    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.1692    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.1737    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.2509    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    1.6278   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    2.4391    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.0921   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.1619   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.6346   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)


  Mrv1652305051800332D          

  9  8  0  0  0  0            999 V2000
   -0.4124    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    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
   -1.2374    0.7145    0.0000 O   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062269

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

> <INCHI_KEY>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.147

> <EXACT_MASS>
136.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.534007504226034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7385865126666666

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817713825596208

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.297559418357409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842706470203618

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.727699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentek

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

HMDB0062269
     RDKit          3D
1,2-Diacylglycerol-LD-PE-pool
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5161   -0.5479   -1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.9858   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.0330   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -0.3535    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -1.6038    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.3436    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.2530    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.0487   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.8197   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8971   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.0257   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -1.0090    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.4089    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.1692    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.1737    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.2509    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    1.6278   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    2.4391    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.0921   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.1619   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.6346   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

HEADER    PROTEIN                                 05-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-18         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    5    8                                                       
CONECT    4    5    9                                                       
CONECT    5    1    2    3    4                                             
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

COMPND    HMDB0062269
HETATM    1  O1  UNL     1      -1.516  -0.548  -1.748  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.130  -0.986  -0.464  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.065  -0.033  -0.006  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.468  -0.354   1.362  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.039  -1.604   1.459  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.708   1.344   0.075  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.241   2.253   0.495  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.044  -0.049  -1.025  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.050   0.820  -0.639  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.405  -0.897  -1.962  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.726  -2.026  -0.584  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.021  -1.009   0.172  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.258   0.409   1.583  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.347  -0.169   2.087  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.397  -2.174   1.979  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.495   1.251   0.880  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.203   1.628  -0.881  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.193   2.439   1.460  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.436  -1.092  -1.054  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.637   0.162  -2.020  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.855   0.635  -1.170  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    6    8
CONECT    4    5   13   14
CONECT    5   15
CONECT    6    7   16   17
CONECT    7   18
CONECT    8    9   19   20
CONECT    9   21
END
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SMILES for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

OCC(CO)(CO)CO
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INCHI for HMDB0062269 (1,2-Diacylglycerol-LD-PE-pool)

InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AuxitransKegg
Pentaerythritol, calcium, zinc saltMeSH, HMDB
HydrafucaMeSH, HMDB
PentaerythritolMeSH, HMDB
Pentaerythritol, sodium saltMeSH, HMDB
Acyl-CoA-LD-PE-poolHMDB
2,2-Bis(hydroxymethyl)-1,3-propanediolHMDB
AuxinutrilHMDB
THMEHMDB
Tetra(hydroxymethyl)methaneHMDB
Tetrakis(hydroxymethyl)methaneHMDB
TetramethylolmethaneHMDB
Chemical FormulaC5H12O4
Average Molecular Weight136.147
Monoisotopic Molecular Weight136.073558866
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol
Traditional Namepentek
CAS Registry Number115-77-5
SMILES
OCC(CO)(CO)CO
InChI Identifier
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChI KeyWXZMFSXDPGVJKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility479 g/lALOGPS
LogP-1.92ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-2.7ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.73 m³·mol⁻¹ChemAxon
Polarizability13.53 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
DarkChem[M+H]+129.07631661259
DarkChem[M-H]-123.78631661259
DeepCCS[M+H]+134.89330932474
DeepCCS[M-H]-132.72930932474
DeepCCS[M-2H]-168.89730932474
DeepCCS[M+Na]+143.71230932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-LD-PE-poolOCC(CO)(CO)CO2645.6Standard polar33892256
1,2-Diacylglycerol-LD-PE-poolOCC(CO)(CO)CO1591.6Standard non polar33892256
1,2-Diacylglycerol-LD-PE-poolOCC(CO)(CO)CO1397.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-LD-PE-pool,1TMS,isomer #1C[Si](C)(C)OCC(CO)(CO)CO1408.0Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,2TMS,isomer #1C[Si](C)(C)OCC(CO)(CO)CO[Si](C)(C)C1516.9Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,3TMS,isomer #1C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)CO[Si](C)(C)C1544.5Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)CO[Si](C)(C)C1519.8Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)(CO)CO1655.0Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)(CO)CO[Si](C)(C)C(C)(C)C1967.7Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2204.0Semi standard non polar33892256
1,2-Diacylglycerol-LD-PE-pool,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2402.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool GC-MS (Non-derivatized) - 70eV, Positivesplash10-05nr-4900000000-d10d87ec550ae3d427da2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool GC-MS (4 TMS) - 70eV, Positivesplash10-05i0-9102200000-350c7c064808a1953f312017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 10V, Positive-QTOFsplash10-00kr-0900000000-52d06b4e8efaf1fabfa52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 20V, Positive-QTOFsplash10-0gbi-0900000000-54b12b451aab479e9fa52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 40V, Positive-QTOFsplash10-0udi-2900000000-a003a0170ed60aaddde42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 10V, Negative-QTOFsplash10-000i-0900000000-584f23e5ce19a153e01c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 20V, Negative-QTOFsplash10-000i-2900000000-a24632b8cd3bd96d9a082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 40V, Negative-QTOFsplash10-0550-7900000000-e2e7552c27d1d5ef2d602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 10V, Negative-QTOFsplash10-052r-6900000000-ad34460d418b247ae9c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 20V, Negative-QTOFsplash10-000i-9200000000-5e71c19cd952ccba8d712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 40V, Negative-QTOFsplash10-00g0-9000000000-005d01c3615b7f0e38c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 10V, Positive-QTOFsplash10-00kr-5900000000-f3c35d31d23d5bc171532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 20V, Positive-QTOFsplash10-000i-9000000000-187e7ac4c23246a4c6b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-LD-PE-pool 40V, Positive-QTOFsplash10-000i-9000000000-2579607e9a5ec67643262021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

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+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 IDDB13526
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 LinkPentaerythritol tetranitrate
METLIN IDNot Available
PubChem Compound8285
PDB IDNot Available
ChEBI IDNot Available
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