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Showing metabocard for Glyceraldehyde (HMDB0001051)

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enzymes (12) Show 12 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:25 UTC
HMDB IDHMDB0001051
Secondary Accession Numbers
  • HMDB01051
Metabolite Identification
Common NameGlyceraldehyde
DescriptionGlyceraldehyde is a triose monosaccharide with chemical formula C3H6O3. It is the simplest of all common aldoses. It is a sweet, colourless crystalline solid that is an intermediate compound in carbohydrate metabolism. The word "glyceraldehyde" comes from combining glycerine and aldehyde, as glyceraldehyde is merely glycerine with one hydroxide changed to an aldehyde. Glyceraldehyde is produced from the action of the enzyme glyceraldehyde dehydrogenase, which converts glycerol to glyceraldehyde using NADP as a cofactor. When present at sufficiently high levels, glyceraldehyde can be a cytotoxin and a mutagen. A cytotoxin is a compound that kills cells. A mutagen is a compound that causes mutations in DNA. Glyceraldehyde is a highly reactive compound that can modify and cross-link proteins. Glyceraldehyde-modified proteins appear to be cytotoxic, depress intracellular glutathione levels, and induce reactive oxygen species (ROS) production (PMID:14981296 ). Glyceraldehyde has been shown to cause chromosome damage to human cells in culture and is mutagenic in the Ames bacterial test.
Structure
Data?1676999725
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001051 (Glyceraldehyde)


  Mrv1652309042000172D          

  6  5  0  0  0  0            999 V2000
   22.3988  -11.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698  -10.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133   -9.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3988  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6844  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0001051 (Glyceraldehyde)

HMDB0250760
     RDKit          3D
D-Glyceraldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1906   -0.4782    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.8309    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.1389   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.3928   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.2933    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.9254    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.8421    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2200   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.8661    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.0205   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.7309    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1460   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0001051 (Glyceraldehyde)


  Mrv1652309042000172D          

  6  5  0  0  0  0            999 V2000
   22.3988  -11.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698  -10.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133   -9.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3988  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6844  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001051

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

> <INCHI_KEY>
MNQZXJOMYWMBOU-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.070861582245948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.447408077311373

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.840102643512083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.458099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-glyceraldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001051 (Glyceraldehyde)

HMDB0250760
     RDKit          3D
D-Glyceraldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1906   -0.4782    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.8309    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.1389   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.3928   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.2933    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.9254    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.8421    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2200   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.8661    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.0205   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.7309    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1460   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0001051 (Glyceraldehyde)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      41.811 -21.162   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.144 -19.622   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      43.145 -17.312   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      41.811 -19.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.478 -18.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.145 -18.852   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    5    6                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0001051 (Glyceraldehyde)

COMPND    HMDB0250760
HETATM    1  O1  UNL     1      -2.191  -0.478   1.037  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.195  -0.831   0.454  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.469   0.139  -0.381  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.037   1.393  -0.398  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.977   0.293   0.031  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.619  -0.925   0.072  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.858  -1.842   0.554  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.442  -0.220  -1.449  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.979   1.866   0.447  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.441   1.021  -0.671  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.033   0.731   1.067  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.102  -1.146  -0.762  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    5    8
CONECT    4    9
CONECT    5    6   10   11
CONECT    6   12
END
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SMILES for HMDB0001051 (Glyceraldehyde)

OCC(O)C=O
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INCHI for HMDB0001051 (Glyceraldehyde)

InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+-)-GlyceraldehydeChEBI
2,3-DihydroxypropanalChEBI
2,3-DihydroxypropionaldehydeChEBI
AldotrioseChEBI
alpha,beta-DihydroxypropionaldehydeChEBI
DL-GlyceraldehydeChEBI
GliceraldehidoChEBI
GlyceraldehydChEBI
Glyceric aldehydeChEBI
GlycerinaldehydChEBI
GlycerinaldehydeChEBI
GlycerinformalChEBI
GlyceroseChEBI
GlyzerinaldehydChEBI
a,b-DihydroxypropionaldehydeGenerator
Α,β-dihydroxypropionaldehydeGenerator
(+/-)-2,3-dihydroxy-propanalHMDB
(+/-)-glyceraldehydeHMDB
D-(+)-GlyceraldehydeHMDB
D-2,3-DihydroxypropanalHMDB
D-2,3-DihydroxypropionaldehydeHMDB
D-AldotrioseHMDB
D-GlyceraldehydeHMDB
D-GlyceroseHMDB
delta-(+)-GlyceraldehydeHMDB
delta-2,3-DihydroxypropanalHMDB
delta-2,3-DihydroxypropionaldehydeHMDB
delta-AldotrioseHMDB
delta-GlyceraldehydeHMDB
delta-GlyceroseHMDB
DihydroxypropionaldehydeHMDB
Chemical FormulaC3H6O3
Average Molecular Weight90.0779
Monoisotopic Molecular Weight90.031694058
IUPAC Name2,3-dihydroxypropanal
Traditional Name(+/-)-glyceraldehyde
CAS Registry Number56-82-6
SMILES
OCC(O)C=O
InChI Identifier
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
InChI KeyMNQZXJOMYWMBOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • 1,2-diol
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Primary alcohol
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility17 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility814 g/LALOGPS
logP-1.6ALOGPS
logP-1.7ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)12.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.46 m³·mol⁻¹ChemAxon
Polarizability8.07 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]+116.19131661259
DarkChem[M-H]-110.26431661259
AllCCS[M+H]+125.43632859911
AllCCS[M-H]-123.21532859911
DeepCCS[M+H]+123.87330932474
DeepCCS[M-H]-121.91830932474
DeepCCS[M-2H]-157.59830932474
DeepCCS[M+Na]+132.00530932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlyceraldehydeOCC(O)C=O2043.7Standard polar33892256
GlyceraldehydeOCC(O)C=O817.9Standard non polar33892256
GlyceraldehydeOCC(O)C=O901.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glyceraldehyde,1TMS,isomer #1C[Si](C)(C)OCC(O)C=O1058.9Semi standard non polar33892256
Glyceraldehyde,1TMS,isomer #2C[Si](C)(C)OC(C=O)CO1014.2Semi standard non polar33892256
Glyceraldehyde,1TMS,isomer #3C[Si](C)(C)OC=C(O)CO1111.3Semi standard non polar33892256
Glyceraldehyde,2TMS,isomer #1C[Si](C)(C)OCC(C=O)O[Si](C)(C)C1181.1Semi standard non polar33892256
Glyceraldehyde,2TMS,isomer #2C[Si](C)(C)OC=C(O)CO[Si](C)(C)C1231.2Semi standard non polar33892256
Glyceraldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(CO)O[Si](C)(C)C1204.8Semi standard non polar33892256
Glyceraldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(CO[Si](C)(C)C)O[Si](C)(C)C1358.7Semi standard non polar33892256
Glyceraldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(CO[Si](C)(C)C)O[Si](C)(C)C1266.7Standard non polar33892256
Glyceraldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(CO[Si](C)(C)C)O[Si](C)(C)C1242.0Standard polar33892256
Glyceraldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C=O1290.4Semi standard non polar33892256
Glyceraldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)CO1267.8Semi standard non polar33892256
Glyceraldehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)CO1341.5Semi standard non polar33892256
Glyceraldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(C=O)O[Si](C)(C)C(C)(C)C1619.0Semi standard non polar33892256
Glyceraldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O)CO[Si](C)(C)C(C)(C)C1682.5Semi standard non polar33892256
Glyceraldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(CO)O[Si](C)(C)C(C)(C)C1672.7Semi standard non polar33892256
Glyceraldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1937.9Semi standard non polar33892256
Glyceraldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1880.2Standard non polar33892256
Glyceraldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1672.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0udj-1900000000-66c3a7fb073f6c5c86a02014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0udi-1900000000-3fd8dc5205f5abb770ca2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde EI-B (Non-derivatized)splash10-0udi-0900000000-228dd3700017b511ddd92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde EI-B (Non-derivatized)splash10-0w2a-0910000000-74411a9433752c08b4242017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde GC-EI-TOF (Non-derivatized)splash10-0udj-1900000000-66c3a7fb073f6c5c86a02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glyceraldehyde GC-EI-TOF (Non-derivatized)splash10-0udi-1900000000-3fd8dc5205f5abb770ca2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-03gl-9000000000-04537fb12b74f48570592016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (2 TMS) - 70eV, Positivesplash10-0g4r-9730000000-bb9b8a35e01fa42c3f2e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceraldehyde GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Glyceraldehyde Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-9000000000-25cf3a1adcc93448a6732012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glyceraldehyde Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-c5b3efaddb77bd3470a02012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glyceraldehyde Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-01ox-9000000000-ff6b63535e8104e1a60f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glyceraldehyde , negative-QTOFsplash10-000i-9000000000-ca32a106d1461e63eea52017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 10V, Positive-QTOFsplash10-0006-9000000000-af49bbc2fc7043fc3c042016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 20V, Positive-QTOFsplash10-006x-9000000000-876e932a7b8564c247dd2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 40V, Positive-QTOFsplash10-0596-9000000000-9dc05bb3457ad5d98b3b2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 10V, Negative-QTOFsplash10-000i-9000000000-7749188cec001a162f6b2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 20V, Negative-QTOFsplash10-000i-9000000000-08daa6fe14473ac5bc2e2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 40V, Negative-QTOFsplash10-0a4i-9000000000-bb4eb4e9f59323f2cae52016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 10V, Negative-QTOFsplash10-0079-9000000000-3cb73efbb0ef4186837f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 20V, Negative-QTOFsplash10-0006-9000000000-41e64da2b99cd707e8352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 40V, Negative-QTOFsplash10-0006-9000000000-a516ef0decbed3a53fd62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 10V, Positive-QTOFsplash10-05fv-9000000000-58125ea4710c5863a7cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 20V, Positive-QTOFsplash10-052b-9000000000-a014d8affc7e437e81062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceraldehyde 40V, Positive-QTOFsplash10-052g-9000000000-1f025d763cc3b0d6b99a2021-09-24Wishart 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)2012-12-05Wishart 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
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1476.0 +/- 655.0 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
UrineDetected and Quantified50.00 +/- 50.00 umol/mmol creatinineChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleInterstitial cystitis details
UrineDetected and Quantified6407.7 +/- 6030.8 umol/mmol creatinineAdult (>18 years old)BothRenal fanconi syndrome details
Associated Disorders and Diseases
Disease References
Bladder infections
  1. Braundmeier-Fleming A, Russell NT, Yang W, Nas MY, Yaggie RE, Berry M, Bachrach L, Flury SC, Marko DS, Bushell CB, Welge ME, White BA, Schaeffer AJ, Klumpp DJ: Stool-based biomarkers of interstitial cystitis/bladder pain syndrome. Sci Rep. 2016 May 18;6:26083. doi: 10.1038/srep26083. [PubMed:27188581 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Fanconi syndrome
  1. Jonas AJ, Lin SN, Conley SB, Schneider JA, Williams JC, Caprioli RC: Urine glyceraldehyde excretion is elevated in the renal Fanconi syndrome. Kidney Int. 1989 Jan;35(1):99-104. [PubMed:2709665 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022392
KNApSAcK IDC00007413
Chemspider ID731
KEGG Compound IDC02154
BioCyc IDCPD0-1551
BiGG IDNot Available
Wikipedia LinkGlyceraldehyde
METLIN IDNot Available
PubChem Compound751
PDB IDNot Available
ChEBI ID5445
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceWan, Xin-Jun; Song, Ming-You; Wu, Rong; Chu, Dao-Bao. Synthesis of glyceraldehyde by indirect electrooxidation. Yingyong Huaxue (2003), 20(6), 578-581.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Gugliucci A: A practical method to study functional impairment of proteins by glycation and effects of inhibitors using current coagulation/fibrinolysis reagent kits. Clin Biochem. 2003 Mar;36(2):155-8. [PubMed:12633766 ]
  2. Beard KM, Shangari N, Wu B, O'Brien PJ: Metabolism, not autoxidation, plays a role in alpha-oxoaldehyde- and reducing sugar-induced erythrocyte GSH depletion: relevance for diabetes mellitus. Mol Cell Biochem. 2003 Oct;252(1-2):331-8. [PubMed:14577607 ]
  3. Iwata H, Ukeda H, Maruyama T, Fujino T, Sawamura M: Effect of carbonyl compounds on red blood cells deformability. Biochem Biophys Res Commun. 2004 Aug 27;321(3):700-6. [PubMed:15358163 ]
  4. Zakrzewska I, Prokopowicz J, Worowski K, Skrzydlewska E, Puchalski Z, Piotrowski Z: Low molecular organic inactivators in differentiating organ origin of alpha-amylase in humans. Part I. Mater Med Pol. 1989 Oct-Dec;21(4):274-6. [PubMed:2518736 ]
  5. Phillipou G, Seaborn CJ, Phillips PJ: Re-evaluation of the fructosamine reaction. Clin Chem. 1988 Aug;34(8):1561-4. [PubMed:3402055 ]
  6. Fujita T, Funako T, Hayashi H: 8-Hydroxydaidzein, an aldose reductase inhibitor from okara fermented with Aspergillus sp. HK-388. Biosci Biotechnol Biochem. 2004 Jul;68(7):1588-90. [PubMed:15277768 ]
  7. Haraguchi H, Hayashi R, Ishizu T, Yagi A: A flavone from Manilkara indica as a specific inhibitor against aldose reductase in vitro. Planta Med. 2003 Sep;69(9):853-5. [PubMed:14598214 ]
  8. Yamagishi S, Nakamura K, Inoue H, Kikuchi S, Takeuchi M: Serum or cerebrospinal fluid levels of glyceraldehyde-derived advanced glycation end products (AGEs) may be a promising biomarker for early detection of Alzheimer's disease. Med Hypotheses. 2005;64(6):1205-7. [PubMed:15823718 ]
  9. Choei H, Sasaki N, Takeuchi M, Yoshida T, Ukai W, Yamagishi S, Kikuchi S, Saito T: Glyceraldehyde-derived advanced glycation end products in Alzheimer's disease. Acta Neuropathol. 2004 Sep;108(3):189-93. Epub 2004 Jun 17. [PubMed:15221334 ]
  10. Jonas AJ, Lin SN, Conley SB, Schneider JA, Williams JC, Caprioli RC: Urine glyceraldehyde excretion is elevated in the renal Fanconi syndrome. Kidney Int. 1989 Jan;35(1):99-104. [PubMed:2709665 ]
  11. Takeuchi M, Yamagishi S: Alternative routes for the formation of glyceraldehyde-derived AGEs (TAGE) in vivo. Med Hypotheses. 2004;63(3):453-5. [PubMed:15288367 ]
  12. Nagaraj RH, Oya-Ito T, Padayatti PS, Kumar R, Mehta S, West K, Levison B, Sun J, Crabb JW, Padival AK: Enhancement of chaperone function of alpha-crystallin by methylglyoxal modification. Biochemistry. 2003 Sep 16;42(36):10746-55. [PubMed:12962499 ]
  13. Usui T, Shizuuchi S, Watanabe H, Hayase F: Cytotoxicity and oxidative stress induced by the glyceraldehyde-related Maillard reaction products for HL-60 cells. Biosci Biotechnol Biochem. 2004 Feb;68(2):333-40. [PubMed:14981296 ]

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
Enzyme Details
3. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
Enzyme Details
4. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
Enzyme Details
5. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
Enzyme Details
6. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
Enzyme Details
7. Alcohol dehydrogenase [NADP(+)]
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of a variety of aromatic and aliphatic aldehydes to their corresponding alcohols. Catalyzes the reduction of mevaldate to mevalonic acid and of glyceraldehyde to glycerol. Has broad substrate specificity. In vitro substrates include succinic semialdehyde, 4-nitrobenzaldehyde, 1,2-naphthoquinone, methylglyoxal, and D-glucuronic acid. Plays a role in the activation of procarcinogens, such as polycyclic aromatic hydrocarbon trans-dihydrodiols, and in the metabolism of various xenobiotics and drugs, including the anthracyclines doxorubicin (DOX) and daunorubicin (DAUN).
Gene Name:
AKR1A1
Uniprot ID:
P14550
Molecular weight:
36572.71
Reactions
Glycerol + NADP → Glyceraldehyde + NADPH + Hydrogen Iondetails
Enzyme Details
8. Fructose-bisphosphate aldolase A
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
Gene Name:
ALDOA
Uniprot ID:
P04075
Molecular weight:
39419.675
Reactions
Fructose 1-phosphate → Dihydroxyacetone phosphate + Glyceraldehydedetails
Enzyme Details
9. Fructose-bisphosphate aldolase C
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Not Available
Gene Name:
ALDOC
Uniprot ID:
P09972
Molecular weight:
39455.505
Reactions
Fructose 1-phosphate → Dihydroxyacetone phosphate + Glyceraldehydedetails
Enzyme Details
10. Fructose-bisphosphate aldolase B
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Not Available
Gene Name:
ALDOB
Uniprot ID:
P05062
Molecular weight:
39472.715
Reactions
Fructose 1-phosphate → Dihydroxyacetone phosphate + Glyceraldehydedetails

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters