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Showing metabocard for Acetamidopropanal (HMDB0012880)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:07 UTC
Update Date2023-02-21 17:17:51 UTC
HMDB IDHMDB0012880
Secondary Accession Numbers
  • HMDB12880
Metabolite Identification
Common NameAcetamidopropanal
DescriptionAcetamidopropanal is associated with urea cycle and metabolism of arginine, proline, glutamate, aspartate and asparagine. Induction of SSAT typically gives rise to growth inhibition or apoptosis, depending upon the cell type and the extent of enzyme overexpression. In such experiments, growth inhibition has been closely linked to depletion of intracellular polyamine pools ( 12) and disturbances in polyamine metabolism ( 13), whereas apoptosis has been associated with downstream events emanating from polyamine oxidase-mediated oxidation of acetylated polyamines and the associated release of oxidatively reactive by-products such as hydrogen peroxide and the aldehyde, 3-acetamidopropanal.
Structure
Data?1676999870
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012880 (Acetamidopropanal)


  Mrv1652303102016462D          

  8  7  0  0  0  0            999 V2000
   10.2910   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0012880 (Acetamidopropanal)

HMDB0012880
     RDKit          3D
Acetamidopropanal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8357    0.0318    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.4986   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.4959   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.1202    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.3817   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.3755   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.3627    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.9501    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.2664    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.8490    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.8525    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.9352    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.4530   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.2987   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4247   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1299   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1418    1.5950 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0012880 (Acetamidopropanal)


  Mrv1652303102016462D          

  8  7  0  0  0  0            999 V2000
   10.2910   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012880

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)

> <INCHI_KEY>
ARJPPNFIEQKVBB-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.83593905076419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-oxopropyl)acetamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.2502324700000003

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.100719410678707

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.664120946997095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5718537368583139

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
29.221200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamidopropanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012880 (Acetamidopropanal)

HMDB0012880
     RDKit          3D
Acetamidopropanal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8357    0.0318    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.4986   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.4959   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.1202    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.3817   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.3755   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.3627    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.9501    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.2664    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.8490    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.8525    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.9352    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.4530   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.2987   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4247   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1299   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1418    1.5950 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0012880 (Acetamidopropanal)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.210 -18.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.830 -15.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.060 -17.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.370 -15.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.750 -18.503   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      21.520 -17.169   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      26.140 -14.503   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.520 -19.837   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    8    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0012880 (Acetamidopropanal)

COMPND    HMDB0012880
HETATM    1  C1  UNL     1       2.836   0.032   0.741  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.663   0.499  -0.046  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.853   1.496  -0.794  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.396  -0.120   0.020  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.692   0.382  -0.766  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.965  -0.376  -0.589  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.456  -0.363   0.808  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.487  -0.950   1.062  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.495  -0.266   1.772  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.324  -0.849   0.298  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.567   0.853   0.894  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.240  -0.935   0.631  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.835   1.453  -0.556  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.401   0.299  -1.841  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.852  -1.425  -0.937  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.745   0.130  -1.206  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.939   0.142   1.595  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    8   17
END
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SMILES for HMDB0012880 (Acetamidopropanal)

CC(=O)NCCC=O
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INCHI for HMDB0012880 (Acetamidopropanal)

InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-(3-Oxopropyl)acetamideHMDB
3-AcetamidopropanalHMDB
3AAPHMDB
Chemical FormulaC5H9NO2
Average Molecular Weight115.1305
Monoisotopic Molecular Weight115.063328537
IUPAC NameN-(3-oxopropyl)acetamide
Traditional Name3-acetamidopropanal
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC=O
InChI Identifier
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
InChI KeyARJPPNFIEQKVBB-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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.2 g/LALOGPS
logP-0.72ALOGPS
logP-1.3ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)15.66ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.22 m³·mol⁻¹ChemAxon
Polarizability11.84 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]+124.12431661259
DarkChem[M-H]-118.58231661259
DeepCCS[M+H]+127.46630932474
DeepCCS[M-H]-125.33130932474
DeepCCS[M-2H]-160.96930932474
DeepCCS[M+Na]+135.75130932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-133.632859911

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, 2022.2.1 minutes32390414
Predicted by Siyang on May 30, 20228.7698 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid942.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid92.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid239.9 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 Acid315.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid639.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid175.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid901.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate499.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA221.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water138.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetamidopropanalCC(=O)NCCC=O2115.8Standard polar33892256
AcetamidopropanalCC(=O)NCCC=O1158.6Standard non polar33892256
AcetamidopropanalCC(=O)NCCC=O1183.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetamidopropanal,1TMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C1383.7Semi standard non polar33892256
Acetamidopropanal,1TMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C1322.2Standard non polar33892256
Acetamidopropanal,1TMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C1734.9Standard polar33892256
Acetamidopropanal,1TMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C1238.9Semi standard non polar33892256
Acetamidopropanal,1TMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C1277.6Standard non polar33892256
Acetamidopropanal,1TMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C1600.3Standard polar33892256
Acetamidopropanal,2TMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C)[Si](C)(C)C1384.1Semi standard non polar33892256
Acetamidopropanal,2TMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C)[Si](C)(C)C1448.9Standard non polar33892256
Acetamidopropanal,2TMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C)[Si](C)(C)C1471.1Standard polar33892256
Acetamidopropanal,1TBDMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C(C)(C)C1628.9Semi standard non polar33892256
Acetamidopropanal,1TBDMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C(C)(C)C1543.6Standard non polar33892256
Acetamidopropanal,1TBDMS,isomer #1CC(=O)NCC=CO[Si](C)(C)C(C)(C)C1882.6Standard polar33892256
Acetamidopropanal,1TBDMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C(C)(C)C1447.5Semi standard non polar33892256
Acetamidopropanal,1TBDMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C(C)(C)C1491.5Standard non polar33892256
Acetamidopropanal,1TBDMS,isomer #2CC(=O)N(CCC=O)[Si](C)(C)C(C)(C)C1684.9Standard polar33892256
Acetamidopropanal,2TBDMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1802.2Semi standard non polar33892256
Acetamidopropanal,2TBDMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1897.2Standard non polar33892256
Acetamidopropanal,2TBDMS,isomer #1CC(=O)N(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1737.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetamidopropanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-2fd8f331300ecec417332016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetamidopropanal 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 - Acetamidopropanal 10V, Positive-QTOFsplash10-01b9-9400000000-96af2337747118e7c7c52015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 20V, Positive-QTOFsplash10-0ab9-9000000000-360094019abfd8c935c62015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 40V, Positive-QTOFsplash10-0a4i-9000000000-502da3a602b5dc853eba2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 10V, Negative-QTOFsplash10-03di-7900000000-f6f97128f599e916de402015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 20V, Negative-QTOFsplash10-0229-9200000000-0c22b16b8ae0695c69492015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 40V, Negative-QTOFsplash10-052f-9000000000-91c2f294e835e5ec066b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 10V, Negative-QTOFsplash10-05fr-9000000000-9a6c4c364cdcf40620d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 20V, Negative-QTOFsplash10-0a4i-9000000000-380a65d56bb8e21047922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 40V, Negative-QTOFsplash10-0006-9000000000-d4db110e1f2d6542ad722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 10V, Positive-QTOFsplash10-00di-9000000000-992c69a3b9b9eecaba0d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 20V, Positive-QTOFsplash10-0ab9-9000000000-2b945dfbab8f8a73f6c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidopropanal 40V, Positive-QTOFsplash10-052f-9000000000-9edadb2fdc3a3ede2a432021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB030406
KNApSAcK IDNot Available
Chemspider ID4574010
KEGG Compound IDC18170
BioCyc IDCPD-10687
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5460495
PDB IDNot Available
ChEBI ID30322
Food Biomarker OntologyNot Available
VMH IDCE4788
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. Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
General function:
Amino acid transport and metabolism
Specific function:
Flavoenzyme which catalyzes the oxidation of N(1)-acetylspermine to spermidine and is thus involved in the polyamine back-conversion. Can also oxidize N(1)-acetylspermidine to putrescine. Substrate specificity: N(1)-acetylspermine = N(1)-acetylspermidine > N(1),N(12)-diacylspermine >> spermine. Does not oxidize spermidine. Plays an important role in the regulation of polyamine intracellular concentration and has the potential to act as a determinant of cellular sensitivity to the antitumor polyamine analogs.
Gene Name:
PAOX
Uniprot ID:
Q6QHF9
Molecular weight:
55512.64
Reactions
N1-Acetylspermine + Oxygen + Water → Spermidine + Acetamidopropanal + Hydrogen peroxidedetails
N1-Acetylspermidine + Oxygen + Water → Putrescine + Acetamidopropanal + Hydrogen peroxidedetails