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Showing metabocard for Malonamide (HMDB0254314)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:32:49 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254314
Secondary Accession NumbersNone
Metabolite Identification
Common NameMalonamide
Descriptionmalonamide, also known as malonic diimidate, belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Based on a literature review a significant number of articles have been published on malonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Malonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Malonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254314 (Malonamide)


  Mrv1652302102020362D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0254314 (Malonamide)

HMDB0254314
     RDKit          3D
MALONAMIDE
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.2186   -0.2031    0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.2692    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.5594    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -0.6061    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.0859   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.7761   -1.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.1350   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -1.1760    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.3489    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6480    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.6755    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.7032   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.5614    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0254314 (Malonamide)


  Mrv1652302102020362D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254314

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)

> <INCHI_KEY>
WRIRWRKPLXCTFD-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O2

> <MOLECULAR_WEIGHT>
102.0919

> <EXACT_MASS>
102.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.831724694027713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanediimidic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-5.595645681798833

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.0812732272740924

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6876151712248433

> <JCHEM_PKA_STRONGEST_BASIC>
13.420184346582827

> <JCHEM_POLAR_SURFACE_AREA>
88.16000000000001

> <JCHEM_REFRACTIVITY>
44.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254314 (Malonamide)

HMDB0254314
     RDKit          3D
MALONAMIDE
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.2186   -0.2031    0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.2692    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.5594    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -0.6061    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.0859   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.7761   -1.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.1350   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -1.1760    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.3489    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6480    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.6755    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.7032   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.5614    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0254314 (Malonamide)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    6                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0254314 (Malonamide)

COMPND    HMDB0254314
HETATM    1  N1  UNL     1       2.219  -0.203   0.492  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.025   0.269   0.639  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.814   1.559   1.043  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.131  -0.606   0.365  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.996  -0.086  -0.702  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.183  -0.776  -1.750  1.00  0.00           N  
HETATM    7  O2  UNL     1      -1.601   1.135  -0.576  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.390  -1.176   0.188  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.658   2.349   0.437  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.202  -1.648   0.147  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.774  -0.676   1.290  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.725  -1.703  -1.849  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.898   1.561   0.276  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6    6    7
CONECT    6   12
CONECT    7   13
END
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SMILES for HMDB0254314 (Malonamide)

OC(=N)CC(O)=N
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INCHI for HMDB0254314 (Malonamide)

InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CarboxamidoacetamideChEBI
MalondiamideChEBI
Malonic acid diamideChEBI
Malonic diamideChEBI
MalonodiamideChEBI
MalonyldiamideChEBI
Methane-1,1-dicarboxamideChEBI
Malonate diamideGenerator
Malonic diimidateMeSH
PropanediimidateGenerator
Chemical FormulaC3H6N2O2
Average Molecular Weight102.0919
Monoisotopic Molecular Weight102.042927446
IUPAC Namepropanediimidic acid
Traditional Namepropanediimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)CC(O)=N
InChI Identifier
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChI KeyWRIRWRKPLXCTFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent1,3-dicarbonyl compounds
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Primary 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ALOGPS
logP-5.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)13.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area88.16 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.51 m³·mol⁻¹ChemAxon
Polarizability8.83 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]+125.62930932474
DeepCCS[M-H]-123.63730932474
DeepCCS[M-2H]-159.53230932474
DeepCCS[M+Na]+134.1730932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-120.432859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-128.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5104 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.65 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid625.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid338.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid59.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid263.3 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 Acid234.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)519.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid558.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid606.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate611.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA331.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water262.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MALONAMIDEOC(=N)CC(O)=N2388.7Standard polar33892256
MALONAMIDEOC(=N)CC(O)=N1385.2Standard non polar33892256
MALONAMIDEOC(=N)CC(O)=N1467.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
MALONAMIDE,3TMS,isomer #1C[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C)O[Si](C)(C)C1520.1Semi standard non polar33892256
MALONAMIDE,3TMS,isomer #1C[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C)O[Si](C)(C)C1477.1Standard non polar33892256
MALONAMIDE,3TMS,isomer #1C[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C)O[Si](C)(C)C1782.6Standard polar33892256
MALONAMIDE,3TMS,isomer #2C[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C)O[Si](C)(C)C1539.6Semi standard non polar33892256
MALONAMIDE,3TMS,isomer #2C[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C)O[Si](C)(C)C1462.2Standard non polar33892256
MALONAMIDE,3TMS,isomer #2C[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C)O[Si](C)(C)C1889.5Standard polar33892256
MALONAMIDE,4TMS,isomer #1C[Si](C)(C)N=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1554.1Semi standard non polar33892256
MALONAMIDE,4TMS,isomer #1C[Si](C)(C)N=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1513.7Standard non polar33892256
MALONAMIDE,4TMS,isomer #1C[Si](C)(C)N=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1629.3Standard polar33892256
MALONAMIDE,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2130.4Semi standard non polar33892256
MALONAMIDE,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2037.1Standard non polar33892256
MALONAMIDE,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2088.9Standard polar33892256
MALONAMIDE,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2096.4Semi standard non polar33892256
MALONAMIDE,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1966.2Standard non polar33892256
MALONAMIDE,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O)CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2147.3Standard polar33892256
MALONAMIDE,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2299.2Semi standard non polar33892256
MALONAMIDE,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2154.3Standard non polar33892256
MALONAMIDE,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2106.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Malonamide GC-MS (2 TMS)splash10-0159-3910000000-49ae8f5e55f5d3c84dd82014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9300000000-14f7f7f94f25e354603a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonamide GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 10V, Positive-QTOFsplash10-0udr-7900000000-6784b20a8f7624d90fd32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 20V, Positive-QTOFsplash10-00kr-9100000000-59338a2316f0f9330dff2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 40V, Positive-QTOFsplash10-000f-9000000000-f46bb8e51caab7433c812019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 10V, Negative-QTOFsplash10-0udi-3900000000-18f36e55f6fa43ad66d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 20V, Negative-QTOFsplash10-0f6x-9400000000-2af42ce1568f9a3e4cf02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 40V, Negative-QTOFsplash10-0006-9000000000-f483bf546d1a4386196f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 10V, Positive-QTOFsplash10-0f76-9300000000-884220452a1304f4f2f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 20V, Positive-QTOFsplash10-0006-9000000000-ecf9c6a6fcbc4bd40caa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 40V, Positive-QTOFsplash10-0006-9000000000-713dd9eabf888203832b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 10V, Negative-QTOFsplash10-0udi-4900000000-f30f0c6ccad50a08becb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 20V, Negative-QTOFsplash10-0pbc-9400000000-41513a9cfd5c2bd0dc0e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7623
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7911
PDB IDNot Available
ChEBI ID48537
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]