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Showing metabocard for Glycerol (HMDB0000131)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:32 UTC
HMDB IDHMDB0000131
Secondary Accession Numbers
  • HMDB00131
Metabolite Identification
Common NameGlycerol
DescriptionGlycerol or glycerin is a colourless, odourless, viscous liquid that is sweet-tasting and mostly non-toxic. It is widely used in the food industry as a sweetener and humectant and in pharmaceutical formulations. Glycerol is an important component of triglycerides (i.e. fats and oils) and of phospholipids. Glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted into glucose by the liver and provides energy for cellular metabolism. Normally, glycerol shows very little acute toxicity and very high oral doses or acute exposures can be tolerated. On the other hand, chronically high levels of glycerol in the blood are associated with glycerol kinase deficiency (GKD). GKD causes the condition known as hyperglycerolemia, an accumulation of glycerol in the blood and urine. There are three clinically distinct forms of GKD: infantile, juvenile, and adult. The infantile form is the most severe and is associated with vomiting, lethargy, severe developmental delay, and adrenal insufficiency. The mechanisms of glycerol toxicity in infants are not known, but it appears to shift metabolism towards chronic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated GKD. Many affected children with organic acidemias experience intellectual disability or delayed development. Patients with the adult form of GKD generally have no symptoms and are often detected fortuitously.
Structure
Data?1676999672
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000131 (Glycerol)


  Mrv1652309032023532D          

  6  5  0  0  0  0            999 V2000
 9998.3738 9998.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0880 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8056 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6591 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9445 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3738 9997.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0000131 (Glycerol)

HMDB0000131
     RDKit          3D
Glycerol
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4107    1.4932    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.2253   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.5556    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.8233   -0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.0505    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.2993    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.5312    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.3914   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.2356   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.6748    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -2.2298    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.6322    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    0.0998   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.3723    0.9506 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0000131 (Glycerol)


  Mrv1652309032023532D          

  6  5  0  0  0  0            999 V2000
 9998.3738 9998.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0880 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8056 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6591 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9445 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3738 9997.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000131

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <FORMULA>
C3H8O3

> <MOLECULAR_WEIGHT>
92.0938

> <EXACT_MASS>
92.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.934349980067854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8390140226666665

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167747933654137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
20.516099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000131 (Glycerol)

HMDB0000131
     RDKit          3D
Glycerol
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4107    1.4932    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.2253   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.5556    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.8233   -0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.0505    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.2993    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.5312    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.3914   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.2356   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.6748    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -2.2298    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.6322    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    0.0998   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.3723    0.9506 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0000131 (Glycerol)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0    8663.6318664.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.9648664.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8666.3048664.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8662.2978664.769   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8660.9638664.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8663.6318662.460   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0000131 (Glycerol)

COMPND    HMDB0000131
HETATM    1  O1  UNL     1      -1.411   1.493   0.322  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.306   0.225  -0.196  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.156  -0.556   0.399  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.179  -1.823  -0.227  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.182   0.050   0.049  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.380   1.299   0.580  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.239   1.531   0.878  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.226  -0.391  -0.002  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.152   0.236  -1.295  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.220  -0.675   1.481  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.705  -2.230   0.010  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.963  -0.632   0.442  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.344   0.100  -1.050  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.315   1.372   0.951  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    8    9
CONECT    3    4    5   10
CONECT    4   11
CONECT    5    6   12   13
CONECT    6   14
END
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SMILES for HMDB0000131 (Glycerol)

OCC(O)CO
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INCHI for HMDB0000131 (Glycerol)

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2,3-PropanetriolChEBI
1,2,3-TrihydroxypropaneChEBI
GlycerinChEBI
GlycerineChEBI
GlyceritolChEBI
GlycerolumChEBI
Glycyl alcoholChEBI
GlyzerinChEBI
GroChEBI
OelsuessChEBI
PropanetriolChEBI
TrihydroxypropaneChEBI
Concentrated glycerinKegg
Glycerin, concentratedKegg
BulboldHMDB
CristalHMDB
e 422HMDB
Emery 916HMDB
Glyceol opthalganHMDB
GlyrolHMDB
GlysaninHMDB
IFPHMDB
Incorporation factorHMDB
Mackstat H 66HMDB
OsmoglynHMDB
Pricerine 9091HMDB
RG-SHMDB
TryhydroxypropaneHMDB
2,5-Dihydroxyphenylacetic acidHMDB
2-(3,6-DIHYDROXYPHENYL)acetIC ACIDHMDB
2,5-DihydroxyphenylacetateHMDB
2-(3,6-DIHYDROXYPHENYL)acetateHMDB
HomogentisateHMDB
(2,5-Dihydroxyphenyl)-acetateHMDB
(2,5-Dihydroxyphenyl)-acetic acidHMDB
2,5-Dihydroxy-a-toluateHMDB
2,5-Dihydroxy-a-toluic acidHMDB
2,5-Dihydroxy-alpha-toluateHMDB
2,5-Dihydroxy-alpha-toluic acidHMDB
2,5-Dihydroxy-benzeneacetateHMDB
2,5-Dihydroxy-benzeneacetic acidHMDB
AlcaptonHMDB
Homogentisate acidHMDB
HomogentisinateHMDB
Homogentisinic acidHMDB
Melanic acidHMDB
Acid, homogentisicHMDB
GlcAaHMDB
GlcAalphaHMDB
D-GlucuronateHMDB
alpha-D-Glucopyranuronic acidHMDB
alpha-D-Glucuronic acidHMDB
alpha-delta-Glucopyranuronic acidHMDB
alpha-delta-Glucuronic acidHMDB
D-(+)-GlucuronateHMDB
D-(+)-Glucuronic acidHMDB
delta-(+)-GlucuronateHMDB
delta-(+)-Glucuronic acidHMDB
delta-GlucuronateHMDB
GCUHMDB
GlucosiduronateHMDB
Glucosiduronic acidHMDB
GlucuronateHMDB
Glucuronic acidHMDB
(2E)-2-Butenedioic acidHMDB
(e)-2-Butenedioic acidHMDB
e297HMDB
FumarsaeureHMDB
trans-1,2-Ethylenedicarboxylic acidHMDB
trans-But-2-enedioic acidHMDB
trans-Butenedioic acidHMDB
(2E)-2-ButenedioateHMDB
(e)-2-ButenedioateHMDB
trans-1,2-EthylenedicarboxylateHMDB
trans-But-2-enedioateHMDB
trans-ButenedioateHMDB
FumarateHMDB
(2E)-But-2-enedioateHMDB
(2E)-But-2-enedioic acidHMDB
2-(e)-ButenedioateHMDB
2-(e)-Butenedioic acidHMDB
AllomaleateHMDB
Allomaleic acidHMDB
BoletateHMDB
Boletic acidHMDB
FC 33HMDB
LichenateHMDB
Lichenic acidHMDB
Sodium fumarateHMDB
trans-2-ButenedioateHMDB
trans-2-Butenedioic acidHMDB
FuramagHMDB
Ammonium fumarateHMDB
Magnesium fumarateHMDB
MafusolHMDB
Chemical FormulaC3H8O3
Average Molecular Weight92.0938
Monoisotopic Molecular Weight92.047344122
IUPAC Namepropane-1,2,3-triol
Traditional Nameglycerol
CAS Registry Number56-81-5
SMILES
OCC(O)CO
InChI Identifier
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChI KeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-1.76HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1170 g/LALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.52 m³·mol⁻¹ChemAxon
Polarizability8.93 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]+117.21231661259
DarkChem[M-H]-110.83431661259
AllCCS[M+H]+125.75732859911
AllCCS[M-H]-124.43832859911
DeepCCS[M+H]+124.27230932474
DeepCCS[M-H]-122.08330932474
DeepCCS[M-2H]-158.00830932474
DeepCCS[M+Na]+132.4630932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlycerolOCC(O)CO2199.2Standard polar33892256
GlycerolOCC(O)CO1054.4Standard non polar33892256
GlycerolOCC(O)CO1038.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycerol,1TMS,isomer #1C[Si](C)(C)OCC(O)CO1077.2Semi standard non polar33892256
Glycerol,1TMS,isomer #2C[Si](C)(C)OC(CO)CO1062.0Semi standard non polar33892256
Glycerol,2TMS,isomer #1C[Si](C)(C)OCC(CO)O[Si](C)(C)C1184.5Semi standard non polar33892256
Glycerol,2TMS,isomer #2C[Si](C)(C)OCC(O)CO[Si](C)(C)C1183.4Semi standard non polar33892256
Glycerol,3TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)O[Si](C)(C)C1278.1Semi standard non polar33892256
Glycerol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)CO1316.0Semi standard non polar33892256
Glycerol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)CO1299.9Semi standard non polar33892256
Glycerol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)O[Si](C)(C)C(C)(C)C1614.5Semi standard non polar33892256
Glycerol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)CO[Si](C)(C)C(C)(C)C1618.2Semi standard non polar33892256
Glycerol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1884.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0fr2-0910000000-6497c0870b71585c63222014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0ktb-0920000000-93408d69acffad6f48af2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-05mk-0940000000-778ba583836705f8fdf42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00kb-0920000000-2e4b358941c660851f0a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00dj-6920000000-6828d7b00cb31e84fac12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-MS (3 TMS)splash10-0le9-0940000000-e0b9bada9be26d7203262014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol EI-B (Non-derivatized)splash10-01ox-9000000000-3fe0c184a891364773a82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol EI-B (Non-derivatized)splash10-0fr2-0930000000-470b6694b25fde40d80f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-0fr2-0910000000-6497c0870b71585c63222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-0ktb-0920000000-93408d69acffad6f48af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-05mk-0940000000-778ba583836705f8fdf42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-00kb-0920000000-2e4b358941c660851f0a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-00dj-6920000000-6828d7b00cb31e84fac12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-MS (Non-derivatized)splash10-0le9-0940000000-e0b9bada9be26d7203262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glycerol GC-EI-TOF (Non-derivatized)splash10-00kb-0920000000-085a71f40d38f27290362017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qc-9000000000-80cdb8c006ea00f55a642016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (3 TMS) - 70eV, Positivesplash10-0q4u-9280000000-1487e8921bcecbde64582017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01ox-9000000000-3706109441e6d30178952014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycerol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-d7c139dc01453f61eb992012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycerol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4l-9000000000-7d7844b4813b038012da2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycerol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0udi-9100000000-16029dbe79f139ab904a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycerol EI-B (HITACHI M-80) , Positive-QTOFsplash10-01ox-9000000000-3fe0c184a891364773a82012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 10V, Positive-QTOFsplash10-0006-9000000000-a638e26fe3c3f48563c22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 20V, Positive-QTOFsplash10-004l-9000000000-d3fd9e9abd911eb0f88e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 40V, Positive-QTOFsplash10-0a6r-9000000000-ca218dca3a5d86196d812015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 10V, Negative-QTOFsplash10-0006-9000000000-b40367f5ca8d11288fbe2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 20V, Negative-QTOFsplash10-0006-9000000000-ba29a0647084e32d87042015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 40V, Negative-QTOFsplash10-0abc-9000000000-4cd85379d414c16f95c02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 10V, Negative-QTOFsplash10-0a4i-9000000000-1614392356273cb2b6a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 20V, Negative-QTOFsplash10-0a4i-9000000000-9561fb02d4c00eb6eac12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 40V, Negative-QTOFsplash10-0a4l-9000000000-7fe914cba67cae8073002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 10V, Positive-QTOFsplash10-0a4i-9000000000-94d8bba653e2eee46dc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 20V, Positive-QTOFsplash10-0a4i-9000000000-0c6df256e26adb060cbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 40V, Positive-QTOFsplash10-052e-9000000000-edf49773503421d3897a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Adipose Tissue
  • Bladder
  • Brain
  • Epidermis
  • Kidney
  • Liver
  • Neuron
  • Pancreas
  • Placenta
  • Prostate
  • Skeletal Muscle
  • Spleen
  • Testis
  • Thyroid Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified40.0 +/- 19.0 uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified43.0 +/- 9.0 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified50.0 +/- 16.0 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified39.0 +/- 9.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified68.0 (33.0 - 139.0) uMElderly (>65 years old)Both
Normal		 details
BloodDetected and Quantified80-230 uMChildren (1 - 13 years old)MaleNormal details
BloodDetected and Quantified284.6(213.9) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified331.2-532.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified50 +/- 16 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified43 +/- 9 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified53.0 (28.0-102.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified431.6 +/- 100.4 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified17.5 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified39 +/- 14 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified13.5 (11.0 - 16.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified6176 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified22911 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified20467 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified167.46 +/- 122.40 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SweatDetected and Quantified3000– 10800 uMAdult (60 years old)Male
Normal		 details
SweatDetected and Quantified730 uMAdult (40 years old)Male
Normal		 details
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
UrineDetected and Quantified13 (4-19) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<20 umol/mmol creatinineChildren (1 - 13 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified17.0 +/- 43.4 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified11.5 +/- 138.5 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified9.9 +/- 16.8 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified5.1 +/- 8.8 umol/mmol creatinineAdolescent (13-18 years old)BothNormal details
UrineDetected and Quantified19.6 +/- 34.9 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified18.9 +/- 351.8 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified11.6 +/- 858 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified3.4 +/- 21.6 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified6.2 +/- 56.7 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified5.7 +/- 9.8 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified40.817 +/- 24.266 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
BloodDetected and Quantified133.9 +/- 87.8 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified281.8 +/- 111.7 uMAdult (>18 years old)Female
Pregnancy with fetuses with trisomy 18		 details
BloodDetected and Quantified194.3 +/- 157.44 uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified166.5 (42.5) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified484.2 (341.4) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified16.0 +/- 6.0 uMAdult (>18 years old)Both
Diabetes		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
BloodDetected and Quantified4500-7900 uMChildren (1 - 13 years old)MaleGlycerol kinase deficiency details
BloodDetected and Quantified124.62 (45.58) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified133.9(34.38) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified800.7 (541.7) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified346.48(169.89) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified312 (296.8) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified436.26(235.59) uMAdult (>18 years old)BothHeart failure with reduced ejection fraction details
BloodDetected and Quantified4300.0 (1300.0 +/- 7900.0) uMChildren (1-13 years old)Not SpecifiedGlycerol Kinase Deficiency details
BloodDetected and Quantified205.7 (57.44) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified203.1 (79.9) uMAdult (>18 years old)FemalePregnancy details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Cryptosporidium infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleMyalgic encephalomyelitis/chronic fatigue syndrome details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn’s Disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohn's disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
UrineDetected and Quantified22000-59000 umol/mmol creatinineChildren (1 - 13 years old)MaleGlycerol kinase deficiency details
UrineDetected and Quantified8400-28300 umol/mmol creatinineChildren (1 - 13 years old)MaleGlycerol kinase deficiency details
UrineDetected and Quantified4000-28000 umol/mmol creatinineChildren (1-13 years old)MaleGlycerol Kinase Deficiency details
UrineDetected and Quantified75.585 +/- 55.786 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Glycerol kinase deficiency
  1. Sjarif DR, Hellerud C, van Amstel JK, Kleijer WJ, Sperl W, Lacombe D, Sass JO, Beemer FA, Duran M, Poll-The BT: Glycerol kinase deficiency: residual activity explained by reduced transcription and enzyme conformation. Eur J Hum Genet. 2004 Jun;12(6):424-32. [PubMed:15026783 ]
  2. Eriksson A, Lindstedt S, Ransnas L, von Wendt L: Deficiency of glycerol kinase (EC 2.7.1.30). Clin Chem. 1983 Apr;29(4):718-22. [PubMed:6299616 ]
  3. Blomquist HK, Dahl N, Gustafsson L, Hellerud C, Holme E, Holmgren G, Matsson L, von Zweigbergk M: Glycerol kinase deficiency in two brothers with and without clinical manifestations. Clin Genet. 1996 Nov;50(5):375-9. [PubMed:9007327 ]
  4. Ramanjam V, Delport S, Wilmshurst JM: The diagnostic difficulties of complex glycerol kinase deficiency. J Child Neurol. 2010 Oct;25(10):1269-71. doi: 10.1177/0883073809357240. Epub 2010 Jan 28. [PubMed:20110216 ]
  5. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Diabetes mellitus type 2
  1. Blomqvist G, Alvarsson M, Grill V, Von Heijne G, Ingvar M, Thorell JO, Stone-Elander S, Widen L, Ekberg K: Effect of acute hyperketonemia on the cerebral uptake of ketone bodies in nondiabetic subjects and IDDM patients. Am J Physiol Endocrinol Metab. 2002 Jul;283(1):E20-8. [PubMed:12067838 ]
Schizophrenia
  1. Xuan J, Pan G, Qiu Y, Yang L, Su M, Liu Y, Chen J, Feng G, Fang Y, Jia W, Xing Q, He L: Metabolomic profiling to identify potential serum biomarkers for schizophrenia and risperidone action. J Proteome Res. 2011 Dec 2;10(12):5433-43. doi: 10.1021/pr2006796. Epub 2011 Nov 8. [PubMed:22007635 ]
Early preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
Pregnancy
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
  2. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
  3. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ]
  4. Bahado-Singh RO, Akolekar R, Chelliah A, Mandal R, Dong E, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester trisomy 18 detection. Am J Obstet Gynecol. 2013 Jul;209(1):65.e1-9. doi: 10.1016/j.ajog.2013.03.028. Epub 2013 Mar 25. [PubMed:23535240 ]
  5. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Late-onset preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
Crohn's disease
  1. Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]
Ulcerative colitis
  1. Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]
  2. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Irritable bowel syndrome
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Colorectal cancer
  1. Weir TL, Manter DK, Sheflin AM, Barnett BA, Heuberger AL, Ryan EP: Stool microbiome and metabolome differences between colorectal cancer patients and healthy adults. PLoS One. 2013 Aug 6;8(8):e70803. doi: 10.1371/journal.pone.0070803. Print 2013. [PubMed:23940645 ]
  2. Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ]
  3. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  4. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  5. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB09462
Phenol Explorer Compound IDNot Available
FooDB IDFDB000756
KNApSAcK IDC00001163
Chemspider IDNot Available
KEGG Compound IDC00116
BioCyc IDGLYCEROL
BiGG IDNot Available
Wikipedia LinkGlycerol
METLIN IDNot Available
PubChem Compound753
PDB IDNot Available
ChEBI ID17754
Food Biomarker OntologyNot Available
VMH IDGLYC
MarkerDB IDMDB00013420
Good Scents IDrw1008461
References
Synthesis ReferenceYang, Yifang. Purification of glycerol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 3pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sweatman BC, Farrant RD, Holmes E, Ghauri FY, Nicholson JK, Lindon JC: 600 MHz 1H-NMR spectroscopy of human cerebrospinal fluid: effects of sample manipulation and assignment of resonances. J Pharm Biomed Anal. 1993 Aug;11(8):651-64. [PubMed:8257730 ]
  2. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  3. Boulat O, Gradwohl M, Matos V, Guignard JP, Bachmann C: Organic acids in the second morning urine in a healthy Swiss paediatric population. Clin Chem Lab Med. 2003 Dec;41(12):1642-58. [PubMed:14708889 ]
  4. de Araujo Burgos MG, Bion FM, Campos F: [Lactation and alcohol: clinical and nutritional effects]. Arch Latinoam Nutr. 2004 Mar;54(1):25-35. [PubMed:15332353 ]
  5. Olbermann M, Grunert A, Bassler KH: [Biokinetic characterization of human glycerin utilization]. Infusionsther Klin Ernahr. 1977 Apr;4(2):68-70. [PubMed:558160 ]
  6. Titov VN, Lisitsyn DM, Ameliushkina VA, Lupanov VP, Staroverov II, Osipov SG, Kukharchuk VV: [Double bonds of fatty acids, alcohols glycerol, cholesterol and nonpolar serum lipids. Diagnostic value of hypercholesterolemia]. Klin Lab Diagn. 2002 May;(5):3-8. [PubMed:12085703 ]
  7. Konig K, Rickels E, Heissler HE, Zumkeller M, Samii M: Artificial elevation of brain tissue glycerol by administration of a glycerol-containing agent. Case report. J Neurosurg. 2001 Apr;94(4):621-3. [PubMed:11302662 ]
  8. Fluhr JW, Mao-Qiang M, Brown BE, Wertz PW, Crumrine D, Sundberg JP, Feingold KR, Elias PM: Glycerol regulates stratum corneum hydration in sebaceous gland deficient (asebia) mice. J Invest Dermatol. 2003 May;120(5):728-37. [PubMed:12713573 ]
  9. Sjostrand M, Gudbjornsdottir S, Holmang A, Strindberg L, Ekberg K, Lonnroth P: Measurements of interstitial muscle glycerol in normal and insulin-resistant subjects. J Clin Endocrinol Metab. 2002 May;87(5):2206-11. [PubMed:11994365 ]
  10. Sjarif DR, Hellerud C, van Amstel JK, Kleijer WJ, Sperl W, Lacombe D, Sass JO, Beemer FA, Duran M, Poll-The BT: Glycerol kinase deficiency: residual activity explained by reduced transcription and enzyme conformation. Eur J Hum Genet. 2004 Jun;12(6):424-32. [PubMed:15026783 ]
  11. De Haene H, Taes Y, Christophe A, Delanghe J: Comparison of triglyceride concentration with lipemic index in disorders of triglyceride and glycerol metabolism. Clin Chem Lab Med. 2006;44(2):220-2. [PubMed:16475911 ]
  12. Eriksson A, Lindstedt S, Ransnas L, von Wendt L: Deficiency of glycerol kinase (EC 2.7.1.30). Clin Chem. 1983 Apr;29(4):718-22. [PubMed:6299616 ]
  13. Quisth V, Enoksson S, Blaak E, Hagstrom-Toft E, Arner P, Bolinder J: Major differences in noradrenaline action on lipolysis and blood flow rates in skeletal muscle and adipose tissue in vivo. Diabetologia. 2005 May;48(5):946-53. Epub 2005 Mar 19. [PubMed:15778861 ]
  14. Pecora P, Suraci C, Antonelli M, De Maria S, Marrocco W: Blood glycerol meaning in obese patients. Boll Soc Ital Biol Sper. 1981 Dec 15;57(23):2389-93. [PubMed:7337752 ]
  15. Berger C, Sakowitz OW, Kiening KL, Schwab S: Neurochemical monitoring of glycerol therapy in patients with ischemic brain edema. Stroke. 2005 Feb;36(2):e4-6. Epub 2004 Dec 23. [PubMed:15618446 ]
  16. Bulow J, Gjeraa K, Enevoldsen LH, Simonsen L: Lipid mobilization from human abdominal, subcutaneous adipose tissue is independent of sex during steady-state exercise. Clin Physiol Funct Imaging. 2006 Jul;26(4):205-11. [PubMed:16836692 ]
  17. Yaqoob M, Nabi A: Flow injection chemiluminescent assays for glycerol and triglycerides using a co-immobilized enzyme reactor. Luminescence. 2003 Mar-Apr;18(2):67-71. [PubMed:12687625 ]
  18. Coppack SW, Chinkes DL, Miles JM, Patterson BW, Klein S: A multicompartmental model of in vivo adipose tissue glycerol kinetics and capillary permeability in lean and obese humans. Diabetes. 2005 Jul;54(7):1934-41. [PubMed:15983192 ]
  19. Ross SE, Erickson RL, Gerin I, DeRose PM, Bajnok L, Longo KA, Misek DE, Kuick R, Hanash SM, Atkins KB, Andresen SM, Nebb HI, Madsen L, Kristiansen K, MacDougald OA: Microarray analyses during adipogenesis: understanding the effects of Wnt signaling on adipogenesis and the roles of liver X receptor alpha in adipocyte metabolism. Mol Cell Biol. 2002 Aug;22(16):5989-99. [PubMed:12138207 ]
  20. Foster KJ, Alberti KG, Hinks L, Lloyd B, Postle A, Smythe P, Turnell DC, Walton R: Blood intermediary metabolite and insulin concentrations after an overnight fast: reference ranges for adults, and interrelations. Clin Chem. 1978 Sep;24(9):1568-72. [PubMed:688619 ]
  21. Ekberg NR, Wisniewski N, Brismar K, Ungerstedt U: Measurement of glucose and metabolites in subcutaneous adipose tissue during hyperglycemia with microdialysis at various perfusion flow rates. Clin Chim Acta. 2005 Sep;359(1-2):53-64. [PubMed:15939412 ]
  22. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
2. Aldose reductase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name:
AKR1B1
Uniprot ID:
P15121
Molecular weight:
35853.125
Reactions
Glycerol + NAD(P)(+) → Glyceraldehyde + NAD(P)Hdetails
Glycerol + NAD → Glyceraldehyde + NADH + Hydrogen Iondetails
Glycerol + NADP → Glyceraldehyde + NADPH + Hydrogen Iondetails
Enzyme Details
3. Carnitine O-palmitoyltransferase 1, muscle isoform
General function:
Involved in acyltransferase activity
Specific function:
Not Available
Gene Name:
CPT1B
Uniprot ID:
Q92523
Molecular weight:
83890.705
Enzyme Details
4. Carnitine O-palmitoyltransferase 1, liver isoform
General function:
Involved in acyltransferase activity
Specific function:
Catalyzes the transfer of the acyl group of long-chain fatty acid-CoA conjugates onto carnitine, an essential step for the mitochondrial uptake of long-chain fatty acids and their subsequent beta-oxidation in the mitochondrion. Plays an important role in triglyceride metabolism.
Gene Name:
CPT1A
Uniprot ID:
P50416
Molecular weight:
86238.415
Enzyme Details
5. Lipoprotein lipase
General function:
Involved in catalytic activity
Specific function:
The primary function of this lipase is the hydrolysis of triglycerides of circulating chylomicrons and very low density lipoproteins (VLDL). Binding to heparin sulfate proteogylcans at the cell surface is vital to the function. The apolipoprotein, APOC2, acts as a coactivator of LPL activity in the presence of lipids on the luminal surface of vascular endothelium (By similarity).
Gene Name:
LPL
Uniprot ID:
P06858
Molecular weight:
53162.07
Reactions
Glycerol + Fatty acid → Triacylglyceroldetails
Enzyme Details
6. Carnitine O-palmitoyltransferase 2, mitochondrial
General function:
Involved in acyltransferase activity
Specific function:
Not Available
Gene Name:
CPT2
Uniprot ID:
P23786
Molecular weight:
73776.335
Enzyme Details
7. Monoglyceride lipase
General function:
Lipid transport and metabolism
Specific function:
Converts monoacylglycerides to free fatty acids and glycerol. Hydrolyzes the endocannabinoid 2-arachidonoylglycerol, and thereby contributes to the regulation of endocannabinoid signaling, nociperception and perception of pain (By similarity). Regulates the levels of fatty acids that serve as signaling molecules and promote cancer cell migration, invasion and tumor growth.
Gene Name:
MGLL
Uniprot ID:
Q99685
Molecular weight:
Not Available
Reactions
1-Acylglycerol + Water → Glycerol + Fatty aciddetails
Enzyme Details
8. Annexin A3
General function:
Involved in calcium ion binding
Specific function:
Inhibitor of phospholipase A2, also possesses anti- coagulant properties. Also cleaves the cyclic bond of inositol 1,2-cyclic phosphate to form inositol 1-phosphate
Gene Name:
ANXA3
Uniprot ID:
P12429
Molecular weight:
36374.8
Enzyme Details
9. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
10. Lactase-phlorizin hydrolase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
LPH splits lactose in the small intestine.
Gene Name:
LCT
Uniprot ID:
P09848
Molecular weight:
218584.77

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Konishi T, Satsu H, Hatsugai Y, Aizawa K, Inakuma T, Nagata S, Sakuda SH, Nagasawa H, Shimizu M: Inhibitory effect of a bitter melon extract on the P-glycoprotein activity in intestinal Caco-2 cells. Br J Pharmacol. 2004 Oct;143(3):379-87. Epub 2004 Sep 6. [PubMed:15351776 ]

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters