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Showing metabocard for Methoxyacetaldehyde (HMDB0254543)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:54:07 UTC
Update Date2021-09-26 23:08:36 UTC
HMDB IDHMDB0254543
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxyacetaldehyde
DescriptionMethoxyacetaldehyde, also known as mald CPD, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review a significant number of articles have been published on Methoxyacetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxyacetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxyacetaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254543 (Methoxyacetaldehyde)


  Mrv1652309112115542D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for HMDB0254543 (Methoxyacetaldehyde)

HMDB0254543
     RDKit          3D
Methoxyacetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4573    0.1955    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.6399   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.7238   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.5621   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.6029    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.2230    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -0.2172    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.1735   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -1.4624   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.1817    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    1.4680   -0.4926 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0254543 (Methoxyacetaldehyde)


  Mrv1652309112115542D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254543

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3

> <INCHI_KEY>
YSEFYOVWKJXNCH-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.079

> <EXACT_MASS>
74.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.339841260982524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyacetaldehyde

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5560835090000001

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99681266563026

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150779649772014

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
18.1717

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaldehyde, methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254543 (Methoxyacetaldehyde)

HMDB0254543
     RDKit          3D
Methoxyacetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4573    0.1955    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.6399   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.7238   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.5621   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.6029    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.2230    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -0.2172    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.1735   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -1.4624   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.1817    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    1.4680   -0.4926 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0254543 (Methoxyacetaldehyde)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0254543 (Methoxyacetaldehyde)

COMPND    HMDB0254543
HETATM    1  C1  UNL     1       1.457   0.196   0.167  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.671  -0.640  -0.593  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.634  -0.724  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.353   0.562  -0.178  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.506   0.603   0.175  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.045   1.223   0.143  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.479  -0.217   1.199  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.484   0.173  -0.288  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.165  -1.462  -0.825  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.603  -1.182   0.862  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.875   1.468  -0.493  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5    5   11
END
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SMILES for HMDB0254543 (Methoxyacetaldehyde)

COCC=O
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INCHI for HMDB0254543 (Methoxyacetaldehyde)

InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethoxyacetaldehydeMeSH
MALD CPDMeSH
Methoxy acetaldehydeMeSH
Chemical FormulaC3H6O2
Average Molecular Weight74.079
Monoisotopic Molecular Weight74.036779433
IUPAC Name2-methoxyacetaldehyde
Traditional Nameacetaldehyde, methoxy-
CAS Registry NumberNot Available
SMILES
COCC=O
InChI Identifier
InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3
InChI KeyYSEFYOVWKJXNCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.43ALOGPS
logP-0.56ChemAxon
logS0.61ALOGPS
pKa (Strongest Acidic)18ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.17 m³·mol⁻¹ChemAxon
Polarizability7.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+123.45330932474
DeepCCS[M-H]-121.55730932474
DeepCCS[M-2H]-157.22830932474
DeepCCS[M+Na]+131.63330932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+126.432859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethoxyacetaldehydeCOCC=O1046.6Standard polar33892256
MethoxyacetaldehydeCOCC=O512.3Standard non polar33892256
MethoxyacetaldehydeCOCC=O580.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methoxyacetaldehyde,1TMS,isomer #1COC=CO[Si](C)(C)C830.3Semi standard non polar33892256
Methoxyacetaldehyde,1TMS,isomer #1COC=CO[Si](C)(C)C781.3Standard non polar33892256
Methoxyacetaldehyde,1TMS,isomer #1COC=CO[Si](C)(C)C1034.8Standard polar33892256
Methoxyacetaldehyde,1TBDMS,isomer #1COC=CO[Si](C)(C)C(C)(C)C1053.7Semi standard non polar33892256
Methoxyacetaldehyde,1TBDMS,isomer #1COC=CO[Si](C)(C)C(C)(C)C1018.2Standard non polar33892256
Methoxyacetaldehyde,1TBDMS,isomer #1COC=CO[Si](C)(C)C(C)(C)C1232.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-006y-9000000000-003e589e0197296c09d42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyacetaldehyde 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 - Methoxyacetaldehyde 10V, Positive-QTOFsplash10-0006-9000000000-7d90bd8f94cd9c1fef6e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyacetaldehyde 20V, Positive-QTOFsplash10-0006-9000000000-709ea212affa5804ccf82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyacetaldehyde 40V, Positive-QTOFsplash10-0007-9000000000-9983143e6aee23da69232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyacetaldehyde 10V, Negative-QTOFsplash10-00di-9000000000-a6e2c91cf554638353932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyacetaldehyde 20V, Negative-QTOFsplash10-006x-9000000000-ef91278dca4404eb409c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyacetaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-7d739be65618c1b441832021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82676
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91563
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]