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Showing metabocard for Acetaldehyde oxime (HMDB0003656)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 02:38:38 UTC
Update Date2023-02-21 17:16:47 UTC
HMDB IDHMDB0003656
Secondary Accession Numbers
  • HMDB03656
Metabolite Identification
Common NameAcetaldehyde oxime
DescriptionAcetaldehyde oxime, also known as (1E)-ethanal oxime or aldoxime, belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). Acetaldehyde oxime has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make acetaldehyde oxime a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Acetaldehyde oxime.
Structure
Data?1676999807
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003656 (Acetaldehyde oxime)


  Mrv0541 02231219462D          

  4  3  0  0  0  0            999 V2000
   17.0935  -14.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -14.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -14.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0003656 (Acetaldehyde oxime)

HMDB0003656
     RDKit          3D
Acetaldehyde oxime
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3765    0.0848   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.1753    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.2043   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.0057   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.5858   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.8758    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.7090    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.6905    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.1633   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
Download

3D SDF for HMDB0003656 (Acetaldehyde oxime)


  Mrv0541 02231219462D          

  4  3  0  0  0  0            999 V2000
   17.0935  -14.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -14.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -14.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003656

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

> <INCHI_KEY>
FZENGILVLUJGJX-NSCUHMNNSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.937130074452533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-ethylidenehydroxylamine

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.3724821806666666

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47413856395942

> <JCHEM_PKA_STRONGEST_BASIC>
3.2572588424764874

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
15.54

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
usaf AM-5

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0003656 (Acetaldehyde oxime)

HMDB0003656
     RDKit          3D
Acetaldehyde oxime
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3765    0.0848   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.1753    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.2043   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.0057   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.5858   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.8758    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.7090    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.6905    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.1633   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
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PDB for HMDB0003656 (Acetaldehyde oxime)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.908 -26.716   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      30.574 -27.486   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      27.907 -27.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.240 -26.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4                                                            
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0003656 (Acetaldehyde oxime)

COMPND    HMDB0003656
HETATM    1  C1  UNL     1      -1.376   0.085  -0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.040  -0.175   0.357  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.992   0.204  -0.390  1.00  0.00           N  
HETATM    4  O1  UNL     1       2.331  -0.006  -0.107  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.457   0.586  -1.004  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.929  -0.876   0.001  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.809   0.709   0.785  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.245  -0.691   1.266  1.00  0.00           H  
HETATM    9  H5  UNL     1       2.962   0.163  -0.897  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    9
END
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SMILES for HMDB0003656 (Acetaldehyde oxime)

C\C=N\O
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INCHI for HMDB0003656 (Acetaldehyde oxime)

InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1E)-Ethanal oximeChEBI
AldoximeMeSH
(1E)-Acetaldehyde oximeHMDB
AcetaldoximeHMDB, MeSH
Ethanal oximeHMDB
EthylidenehydroxylamineHMDB
HydroiminoethaneHMDB
Acetaldehyde oximeMeSH
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC Name(E)-N-ethylidenehydroxylamine
Traditional Nameusaf AM-5
CAS Registry Number107-29-9
SMILES
C\C=N\O
InChI Identifier
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
InChI KeyFZENGILVLUJGJX-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentAldoximes
Alternative Parents
Substituents
  • Aldoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point45 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility177200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.13HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility57.3 g/LALOGPS
logP-0.15ALOGPS
logP-0.37ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.54 m³·mol⁻¹ChemAxon
Polarizability5.94 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]+117.43330932474
DeepCCS[M-H]-115.60330932474
DeepCCS[M-2H]-150.85930932474
DeepCCS[M+Na]+124.63830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.37 minutes32390414
Predicted by Siyang on May 30, 20228.471 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid227.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid746.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid358.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid270.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid301.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)379.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid588.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid106.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid685.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate542.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water231.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetaldehyde oximeC\C=N\O1302.9Standard polar33892256
Acetaldehyde oximeC\C=N\O627.0Standard non polar33892256
Acetaldehyde oximeC\C=N\O775.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde oxime GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-f89c9c7fbd69816147c82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde oxime 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 - Acetaldehyde oxime 10V, Positive-QTOFsplash10-03di-9000000000-3a0af1ac84d356aa5aa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Positive-QTOFsplash10-03di-9000000000-cb71e895cfe7bc33c7f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Positive-QTOFsplash10-0006-9000000000-e34ef6545e9929437d442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Negative-QTOFsplash10-0a4i-9000000000-2c6caffc06ac5d1899102016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Negative-QTOFsplash10-0a4i-9000000000-7671a5937c7387a503662016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Negative-QTOFsplash10-0006-9000000000-5902954763c1b2fba6062016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Negative-QTOFsplash10-0006-9000000000-084674f982c41369c1842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Negative-QTOFsplash10-0006-9000000000-8381d969be522fa203b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Negative-QTOFsplash10-0006-9000000000-084674f982c41369c1842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Positive-QTOFsplash10-03di-9000000000-30916f2b0ad01bb7f0da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Positive-QTOFsplash10-03di-9000000000-9a13c916b48a8404c8852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Positive-QTOFsplash10-0006-9000000000-969da383729b2e65f8722021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023210
KNApSAcK IDNot Available
Chemspider ID4481813
KEGG Compound IDC02658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6972
PubChem Compound5324279
PDB IDNot Available
ChEBI ID50718
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1132521
References
Synthesis ReferenceLiu, Wanxing; Zhang, Baoqing; Wang, Weijie; Li, Mingxin. Synthesis of acetaldehyde oxime. Qingdao Huagong Xueyuan Xuebao (1996), 17(3), 273-275.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Skrinjaric-Spoljar M, Burger N, Lovric J: Inhibition of acetylcholinesterase by three new pyridinium compounds and their effect on phosphonylation of the enzyme. J Enzyme Inhib. 1999;14(5):331-41. [PubMed:10488245 ]