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Showing metabocard for N4-Acetylaminobutanal (HMDB0004226)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (8) Show 8 proteinsXML
enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 14:47:47 UTC
Update Date2023-02-21 17:16:58 UTC
HMDB IDHMDB0004226
Secondary Accession Numbers
  • HMDB04226
Metabolite Identification
Common NameN4-Acetylaminobutanal
DescriptionN4-Acetylaminobutanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. N4-Acetylaminobutanal exists in all living species, ranging from bacteria to plants to humans. N4-Acetylaminobutanal has been detected, but not quantified in, several different foods, such as japanese walnuts (Juglans ailanthifolia), towel gourds (Luffa aegyptiaca), european chestnuts (Castanea sativa), citrus, and red raspberries (Rubus idaeus). This could make N4-acetylaminobutanal a potential biomarker for the consumption of these foods. N4-Acetylaminobutanal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N4-Acetylaminobutanal.
Structure
Data?1676999818
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004226 (N4-Acetylaminobutanal)


  Mrv0541 02231219542D          

  9  8  0  0  0  0            999 V2000
   36.2311  -24.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -26.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5167  -25.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8022  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0877  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3732  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9456  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2311  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0004226 (N4-Acetylaminobutanal)

HMDB0004226
     RDKit          3D
N4-Acetylaminobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4188    0.5187   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2580    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.9647    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.7702   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0350   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.1600   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2690    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8291    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.5802    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.2776    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.8721   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.4107   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.3274   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9153   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.3214    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.0085    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4761   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5881    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1087   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.8007   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0004226 (N4-Acetylaminobutanal)


  Mrv0541 02231219542D          

  9  8  0  0  0  0            999 V2000
   36.2311  -24.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -26.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5167  -25.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8022  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0877  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3732  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9456  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2311  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004226

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

> <INCHI_KEY>
DDSLGZOYEPKPSJ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.87717309795903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxobutyl)acetamide

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.9615712649999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978798717539195

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669349038356955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6278485593103514

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
33.9762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-acetylaminobutanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004226 (N4-Acetylaminobutanal)

HMDB0004226
     RDKit          3D
N4-Acetylaminobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4188    0.5187   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2580    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.9647    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.7702   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0350   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.1600   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2690    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8291    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.5802    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.2776    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.8721   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.4107   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.3274   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9153   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.3214    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.0085    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4761   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5881    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1087   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.8007   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0004226 (N4-Acetylaminobutanal)

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      67.631 -45.330   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      60.963 -49.180   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      66.298 -47.640   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      64.964 -46.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      63.630 -47.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.297 -46.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      68.965 -47.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      67.631 -46.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.963 -47.640   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8                                                            
CONECT    8    1    3    7                                                  
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0004226 (N4-Acetylaminobutanal)

COMPND    HMDB0004226
HETATM    1  C1  UNL     1       3.419   0.519  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.056   0.258   0.019  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.636   0.965   0.959  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.272  -0.770  -0.549  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.057  -1.035  -0.050  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.992   0.160  -0.180  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.331  -0.269   0.377  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.334   0.829   0.301  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.449   0.580   0.727  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.949   1.278   0.105  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.307   0.872  -1.546  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.017  -0.411  -0.439  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.674  -1.327  -1.329  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.469  -1.915  -0.580  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.019  -1.321   1.026  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.628   1.009   0.428  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.025   0.476  -1.223  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.160  -0.588   1.425  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.710  -1.109  -0.235  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.155   1.801  -0.091  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9    9   20
END
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SMILES for HMDB0004226 (N4-Acetylaminobutanal)

CC(=O)NCCCC=O
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INCHI for HMDB0004226 (N4-Acetylaminobutanal)

InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Acetylamino)butanalChEBI
N-Acetyl-4-aminobutanalChEBI
4-AcetamidobutanalKegg
N4-AcetylaminobutanalChEBI
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC NameN-(4-oxobutyl)acetamide
Traditional NameN4-acetylaminobutanal
CAS Registry NumberNot Available
SMILES
CC(=O)NCCCC=O
InChI Identifier
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
InChI KeyDDSLGZOYEPKPSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Acetamide
  • Alpha-hydrogen aldehyde
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.266Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.1 g/LALOGPS
logP-0.27ALOGPS
logP-0.96ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.98 m³·mol⁻¹ChemAxon
Polarizability13.88 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]+129.30631661259
DarkChem[M-H]-123.28531661259
DeepCCS[M+H]+130.8930932474
DeepCCS[M-H]-128.67430932474
DeepCCS[M-2H]-164.5630932474
DeepCCS[M+Na]+139.52230932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-135.732859911

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, 2022.2.35 minutes32390414
Predicted by Siyang on May 30, 20229.0749 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid63.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1041.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid295.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid246.2 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 Acid326.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid683.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid220.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid920.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate512.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA220.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water129.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N4-AcetylaminobutanalCC(=O)NCCCC=O2182.2Standard polar33892256
N4-AcetylaminobutanalCC(=O)NCCCC=O1260.9Standard non polar33892256
N4-AcetylaminobutanalCC(=O)NCCCC=O1271.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N4-Acetylaminobutanal,1TMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C1475.3Semi standard non polar33892256
N4-Acetylaminobutanal,1TMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C1367.3Standard non polar33892256
N4-Acetylaminobutanal,1TMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C1815.9Standard polar33892256
N4-Acetylaminobutanal,1TMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C1308.8Semi standard non polar33892256
N4-Acetylaminobutanal,1TMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C1351.8Standard non polar33892256
N4-Acetylaminobutanal,1TMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C1663.1Standard polar33892256
N4-Acetylaminobutanal,2TMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C1463.3Semi standard non polar33892256
N4-Acetylaminobutanal,2TMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C1557.7Standard non polar33892256
N4-Acetylaminobutanal,2TMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C1575.0Standard polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C1709.3Semi standard non polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C1604.6Standard non polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #1CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C1944.5Standard polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C1529.1Semi standard non polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C1585.5Standard non polar33892256
N4-Acetylaminobutanal,1TBDMS,isomer #2CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C1750.0Standard polar33892256
N4-Acetylaminobutanal,2TBDMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1880.0Semi standard non polar33892256
N4-Acetylaminobutanal,2TBDMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1973.9Standard non polar33892256
N4-Acetylaminobutanal,2TBDMS,isomer #1CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1826.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N4-Acetylaminobutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9000000000-17573f24feda6a2386d02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N4-Acetylaminobutanal 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 - N4-Acetylaminobutanal 10V, Positive-QTOFsplash10-0019-9500000000-f39ae257ed827297556b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Positive-QTOFsplash10-00kr-9000000000-c507fc65de56283364732016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Positive-QTOFsplash10-0006-9000000000-b5481ae3bc0a8716804a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Negative-QTOFsplash10-004i-4900000000-c85aa83d7cdfddbf9eb32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Negative-QTOFsplash10-0550-9300000000-d95d86ded6343e5b22d82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Negative-QTOFsplash10-0006-9000000000-1369821d74a3610807332016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Negative-QTOFsplash10-002r-9400000000-ea2386b89fc58833a2c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Negative-QTOFsplash10-0a4i-9000000000-fcdad6732c72df4482022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Negative-QTOFsplash10-0006-9000000000-76b8b14f9dfed1368ded2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Positive-QTOFsplash10-0080-9400000000-514736c546977cf39cfd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Positive-QTOFsplash10-00di-9000000000-a0fb5cbbae096f420c4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Positive-QTOFsplash10-0006-9000000000-19959bf38344eecaafe52021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB023339
KNApSAcK IDNot Available
Chemspider ID389692
KEGG Compound IDC05936
BioCyc IDNot Available
BiGG ID1445987
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440850
PDB IDNot Available
ChEBI ID7386
Food Biomarker OntologyNot Available
VMH IDN4ABUTN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Amine oxidase [flavin-containing] B
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Molecular weight:
58762.475
Reactions
N-Acetylputrescine + Water + Oxygen → N4-Acetylaminobutanal + Ammonia + Hydrogen peroxidedetails
Enzyme Details
2. Amine oxidase [flavin-containing] A
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:
MAOA
Uniprot ID:
P21397
Molecular weight:
59681.27
Reactions
N-Acetylputrescine + Water + Oxygen → N4-Acetylaminobutanal + Ammonia + Hydrogen peroxidedetails
Enzyme Details
3. 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
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
4. 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
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
5. Aldehyde dehydrogenase family 1 member A3
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
Enzyme Details
6. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
7. 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
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
8. 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
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails