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Showing metabocard for Acetamide (HMDB0031645)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:44:37 UTC
Update Date2023-02-21 17:21:06 UTC
HMDB IDHMDB0031645
Secondary Accession Numbers
  • HMDB31645
Metabolite Identification
Common NameAcetamide
DescriptionAcetamide, also known as ethanamid or acetic acid amide, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Acetamide is a mousy tasting compound. Acetamide has been detected, but not quantified in, red beetroots (Beta vulgaris var. rubra). This could make acetamide a potential biomarker for the consumption of these foods. Acetamide is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Acetamide.
Structure
Data?1677000066
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031645 (Acetamide)


  Mrv1652303252018052D          

  4  3  0  0  0  0            999 V2000
    1.3332   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    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
  2  4  2  0  0  0  0
M  END
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3D MOL for HMDB0031645 (Acetamide)

HMDB0031645
     RDKit          3D
Acetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1413   -0.0975   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5224    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.2712   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    1.7583    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.5109   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -1.1045   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.2006    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.0071    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.1108   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0031645 (Acetamide)


  Mrv1652303252018052D          

  4  3  0  0  0  0            999 V2000
    1.3332   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    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
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031645

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <INCHI_KEY>
DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.756158253961428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetamide

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.030288328

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.74512898335727

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4048213434597656

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
14.4659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031645 (Acetamide)

HMDB0031645
     RDKit          3D
Acetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1413   -0.0975   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5224    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.2712   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    1.7583    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.5109   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -1.1045   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.2006    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.0071    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.1108   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0031645 (Acetamide)

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0       2.489  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.155  -0.385   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.179  -1.155   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       1.155   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031645 (Acetamide)

COMPND    HMDB0031645
HETATM    1  C1  UNL     1      -1.141  -0.098  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.207   0.522   0.105  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.379  -0.271  -0.045  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.315   1.758   0.338  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.799   0.511  -0.694  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.036  -1.105  -0.507  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.582  -0.201   0.993  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.232  -0.007   0.485  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.424  -1.111  -0.664  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    4
CONECT    3    8    9
END
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SMILES for HMDB0031645 (Acetamide)

CC(N)=O
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INCHI for HMDB0031645 (Acetamide)

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcetamidChEBI
Acetic acid amideChEBI
AzetamidChEBI
CH3CONH2ChEBI
EssigsaeureamidChEBI
EthanamidChEBI
EthanamideChEBI
MethanecarboxamideChEBI
Acetate amideGenerator
Acetimidic acidHMDB
ACMHMDB
Amid kyseliny octoveHMDB
Acetamide, monosodium saltMeSH, HMDB
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC Nameacetamide
Traditional Nameacetamide
CAS Registry Number60-35-5
SMILES
CC(N)=O
InChI Identifier
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
InChI KeyDLFVBJFMPXGRIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point82 - 83 °CNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2250 mg/mL at 25 °CNot Available
LogP-1.26Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility369 g/LALOGPS
logP-1.1ALOGPS
logP-1ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.47 m³·mol⁻¹ChemAxon
Polarizability5.76 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
DeepCCS[M+H]+118.61830932474
DeepCCS[M-H]-116.79730932474
DeepCCS[M-2H]-152.13730932474
DeepCCS[M+Na]+125.84830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4003 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid225.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid706.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid350.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid105.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid258.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid82.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid250.7 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 Acid268.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)518.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid583.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid64.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid718.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid273.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate584.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA348.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water257.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetamideCC(N)=O1731.5Standard polar33892256
AcetamideCC(N)=O662.3Standard non polar33892256
AcetamideCC(N)=O747.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetamide,1TMS,isomer #1CC(=O)N[Si](C)(C)C868.6Semi standard non polar33892256
Acetamide,1TMS,isomer #1CC(=O)N[Si](C)(C)C896.4Standard non polar33892256
Acetamide,2TMS,isomer #1CC(=O)N([Si](C)(C)C)[Si](C)(C)C1027.7Semi standard non polar33892256
Acetamide,2TMS,isomer #1CC(=O)N([Si](C)(C)C)[Si](C)(C)C1001.1Standard non polar33892256
Acetamide,1TBDMS,isomer #1CC(=O)N[Si](C)(C)C(C)(C)C1116.3Semi standard non polar33892256
Acetamide,1TBDMS,isomer #1CC(=O)N[Si](C)(C)C(C)(C)C1067.4Standard non polar33892256
Acetamide,2TBDMS,isomer #1CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1440.0Semi standard non polar33892256
Acetamide,2TBDMS,isomer #1CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1429.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Acetamide EI-B (Non-derivatized)splash10-0006-9000000000-94d49b439405d0f3ad412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Acetamide EI-B (Non-derivatized)splash10-0006-9000000000-94d49b439405d0f3ad412018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-44ec47d45cbb6740fd6e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-245f2dcb7e62391b1c0a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 7V, positive-QTOFsplash10-0a4i-9000000000-62a9b7d69257dd565e222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 8V, positive-QTOFsplash10-0a4i-9000000000-eca97902d04e534ac2d32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 9V, positive-QTOFsplash10-0a4i-9000000000-51b4caaf1d8caa1dcd662020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 10V, positive-QTOFsplash10-0a4i-9000000000-41fb86e31e458684dcc12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 11V, positive-QTOFsplash10-0a4i-9000000000-377e3699217c3ddf653e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 12V, positive-QTOFsplash10-0a4l-9000000000-9ff14ca7216ed562a12b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 13V, positive-QTOFsplash10-0a4l-9000000000-c5d1fbf0f4ac79ba85002020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 14V, positive-QTOFsplash10-052f-9000000000-6404591bd64c77b776102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 15V, positive-QTOFsplash10-052f-9000000000-cb5bcad9d2d9b6b736f22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 16V, positive-QTOFsplash10-052f-9000000000-11dd3535e54d6ff8ef852020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 17V, positive-QTOFsplash10-052f-9000000000-c49a0918dbfba17724c62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 18V, positive-QTOFsplash10-052f-9000000000-14175a412c1916e3d8512020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetamide QqQ 19V, positive-QTOFsplash10-052f-9000000000-215f69c60943a78528a02020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 10V, Positive-QTOFsplash10-03di-9000000000-a6a33bf7f6d8f960c8bf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 20V, Positive-QTOFsplash10-03di-9000000000-3fadaee55485aba6adcd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 40V, Positive-QTOFsplash10-0006-9000000000-c8d15248967cca08c9c52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 10V, Negative-QTOFsplash10-0a4i-9000000000-505a068d8b00d3030e682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 20V, Negative-QTOFsplash10-0a4i-9000000000-0164236da39cd57f6f082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 40V, Negative-QTOFsplash10-0006-9000000000-c6fa97895f0c45a9186b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 10V, Positive-QTOFsplash10-03dl-9000000000-5361b148690025f748372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 20V, Positive-QTOFsplash10-01ox-9000000000-a69a370c97bfa9746f6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 10V, Negative-QTOFsplash10-0a4i-9000000000-0d3d5066ba65a1714c212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 20V, Negative-QTOFsplash10-0a4i-9000000000-0d3d5066ba65a1714c212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified9.6 (5.4) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified10.0 (6.3) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified11.9 (7.8) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified16.1 (6.4) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified9.2 (5.5) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified6.4 (4.9) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified6.56 (3.47) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified7.78 (5.04) uMAdult (>18 years old)FemalePregnancy details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease References
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, 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 ]
Associated OMIM IDsNone
DrugBank IDDB02736
Phenol Explorer Compound IDNot Available
FooDB IDFDB008298
KNApSAcK IDC00052793
Chemspider ID173
KEGG Compound IDC06244
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetamide
METLIN IDNot Available
PubChem Compound178
PDB IDNot Available
ChEBI ID27856
Food Biomarker OntologyNot Available
VMH IDAD
MarkerDB IDNot Available
Good Scents IDrw1097381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Yalcin I, Kaymakcioglu BK, Oren I, Sener E, Temiz O, Akin A, Altanlar N: Synthesis and microbiological activity of some novel N-(2-hydroxyl-5-substitutedphenyl)benzacetamides, phenoxyacetamides and thiophenoxyacetamides as the possible metabolites of antimicrobial active benzoxazoles. Farmaco. 1997 Nov;52(11):685-9. [PubMed:9550095 ]
  2. Jawed H, Shah SU, Jamall S, Simjee SU: N-(2-hydroxy phenyl) acetamide inhibits inflammation-related cytokines and ROS in adjuvant-induced arthritic (AIA) rats. Int Immunopharmacol. 2010 Aug;10(8):900-5. doi: 10.1016/j.intimp.2010.04.028. Epub 2010 May 7. [PubMed:20452462 ]
  3. Muri EM, Williamson JS: Anti-Helicobacter pylori agents. An update. Mini Rev Med Chem. 2004 Feb;4(2):201-6. [PubMed:14965292 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .