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Showing metabocard for L-alaninamide (HMDB0253863)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:45:32 UTC
Update Date2021-09-26 23:07:23 UTC
HMDB IDHMDB0253863
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-alaninamide
Description2-aminopropanimidic acid belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on 2-aminopropanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-alaninamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-alaninamide 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 HMDB0253863 (L-alaninamide)


  Mrv1652309112114452D          

  6  5  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for HMDB0253863 (L-alaninamide)

HMDB0253863
     RDKit          3D
L-alaninamide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.3761   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.5060   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.4163    1.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1789   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1860    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2325   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.2047   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.9838    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.0592   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.5584   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4680    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5947    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.5518    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.1703    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0253863 (L-alaninamide)


  Mrv1652309112114452D          

  6  5  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253863

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)

> <INCHI_KEY>
HQMLIDZJXVVKCW-UHFFFAOYSA-N

> <FORMULA>
C3H8N2O

> <MOLECULAR_WEIGHT>
88.11

> <EXACT_MASS>
88.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.912940841527575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropanamide

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.3856539283333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.469738831068632

> <JCHEM_PKA_STRONGEST_BASIC>
8.395648414661322

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
22.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253863 (L-alaninamide)

HMDB0253863
     RDKit          3D
L-alaninamide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.3761   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.5060   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.4163    1.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1789   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1860    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2325   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.2047   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.9838    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.0592   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.5584   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4680    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5947    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.5518    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.1703    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0253863 (L-alaninamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0253863 (L-alaninamide)

COMPND    HMDB0253863
HETATM    1  C1  UNL     1      -1.401   0.376  -0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.352  -0.506  -0.086  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.478  -0.416   1.354  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.009  -0.179  -0.549  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.096   0.186   0.285  1.00  0.00           N  
HETATM    6  O1  UNL     1       1.205  -0.233  -1.789  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.148  -0.205  -1.278  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.952   0.984   0.027  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.885   1.059  -1.430  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.562  -1.558  -0.369  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.106   0.468   1.736  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.479  -0.595   1.577  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.651  -0.552   0.777  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.401   1.170   0.456  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12
CONECT    4    5    6    6
CONECT    5   13   14
END
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SMILES for HMDB0253863 (L-alaninamide)

CC(N)C(N)=O
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INCHI for HMDB0253863 (L-alaninamide)

InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-AminopropanimidateGenerator
Chemical FormulaC3H8N2O
Average Molecular Weight88.11
Monoisotopic Molecular Weight88.063662886
IUPAC Name2-aminopropanamide
Traditional Name2-aminopropanamide
CAS Registry NumberNot Available
SMILES
CC(N)C(N)=O
InChI Identifier
InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)
InChI KeyHQMLIDZJXVVKCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1.9ALOGPS
logP-1.4ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)16.47ChemAxon
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.32 m³·mol⁻¹ChemAxon
Polarizability8.91 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]+125.65730932474
DeepCCS[M-H]-123.78630932474
DeepCCS[M-2H]-159.31630932474
DeepCCS[M+Na]+133.50430932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-132.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-alaninamideCC(N)C(N)=O1872.5Standard polar33892256
L-alaninamideCC(N)C(N)=O830.4Standard non polar33892256
L-alaninamideCC(N)C(N)=O1011.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-alaninamide,1TMS,isomer #1CC(N[Si](C)(C)C)C(N)=O1158.7Semi standard non polar33892256
L-alaninamide,1TMS,isomer #1CC(N[Si](C)(C)C)C(N)=O1074.5Standard non polar33892256
L-alaninamide,1TMS,isomer #1CC(N[Si](C)(C)C)C(N)=O1917.1Standard polar33892256
L-alaninamide,1TMS,isomer #2CC(N)C(=O)N[Si](C)(C)C1092.9Semi standard non polar33892256
L-alaninamide,1TMS,isomer #2CC(N)C(=O)N[Si](C)(C)C1136.4Standard non polar33892256
L-alaninamide,1TMS,isomer #2CC(N)C(=O)N[Si](C)(C)C1982.9Standard polar33892256
L-alaninamide,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1249.2Semi standard non polar33892256
L-alaninamide,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1234.4Standard non polar33892256
L-alaninamide,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1425.9Standard polar33892256
L-alaninamide,2TMS,isomer #2CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1354.5Semi standard non polar33892256
L-alaninamide,2TMS,isomer #2CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1289.4Standard non polar33892256
L-alaninamide,2TMS,isomer #2CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1804.0Standard polar33892256
L-alaninamide,2TMS,isomer #3CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1254.9Semi standard non polar33892256
L-alaninamide,2TMS,isomer #3CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1347.8Standard non polar33892256
L-alaninamide,2TMS,isomer #3CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1656.0Standard polar33892256
L-alaninamide,3TMS,isomer #1CC(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1434.1Semi standard non polar33892256
L-alaninamide,3TMS,isomer #1CC(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1337.5Standard non polar33892256
L-alaninamide,3TMS,isomer #1CC(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1434.0Standard polar33892256
L-alaninamide,3TMS,isomer #2CC(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1354.8Semi standard non polar33892256
L-alaninamide,3TMS,isomer #2CC(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1357.6Standard non polar33892256
L-alaninamide,3TMS,isomer #2CC(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1379.6Standard polar33892256
L-alaninamide,4TMS,isomer #1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1588.0Semi standard non polar33892256
L-alaninamide,4TMS,isomer #1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1497.0Standard non polar33892256
L-alaninamide,4TMS,isomer #1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1406.0Standard polar33892256
L-alaninamide,1TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)=O1408.0Semi standard non polar33892256
L-alaninamide,1TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)=O1290.7Standard non polar33892256
L-alaninamide,1TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)=O2095.4Standard polar33892256
L-alaninamide,1TBDMS,isomer #2CC(N)C(=O)N[Si](C)(C)C(C)(C)C1349.6Semi standard non polar33892256
L-alaninamide,1TBDMS,isomer #2CC(N)C(=O)N[Si](C)(C)C(C)(C)C1336.2Standard non polar33892256
L-alaninamide,1TBDMS,isomer #2CC(N)C(=O)N[Si](C)(C)C(C)(C)C2108.6Standard polar33892256
L-alaninamide,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1699.9Semi standard non polar33892256
L-alaninamide,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1645.9Standard non polar33892256
L-alaninamide,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1666.1Standard polar33892256
L-alaninamide,2TBDMS,isomer #2CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1781.1Semi standard non polar33892256
L-alaninamide,2TBDMS,isomer #2CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1725.0Standard non polar33892256
L-alaninamide,2TBDMS,isomer #2CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1898.3Standard polar33892256
L-alaninamide,2TBDMS,isomer #3CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1663.7Semi standard non polar33892256
L-alaninamide,2TBDMS,isomer #3CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1712.8Standard non polar33892256
L-alaninamide,2TBDMS,isomer #3CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1767.4Standard polar33892256
L-alaninamide,3TBDMS,isomer #1CC(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2085.8Semi standard non polar33892256
L-alaninamide,3TBDMS,isomer #1CC(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1995.8Standard non polar33892256
L-alaninamide,3TBDMS,isomer #1CC(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1807.0Standard polar33892256
L-alaninamide,3TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2006.4Semi standard non polar33892256
L-alaninamide,3TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1981.2Standard non polar33892256
L-alaninamide,3TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1774.7Standard polar33892256
L-alaninamide,4TBDMS,isomer #1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2361.2Semi standard non polar33892256
L-alaninamide,4TBDMS,isomer #1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2326.2Standard non polar33892256
L-alaninamide,4TBDMS,isomer #1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1874.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-alaninamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-71450ea3e4819cf4d7392021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-alaninamide 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 - L-alaninamide 10V, Positive-QTOFsplash10-0006-9000000000-e90e18c91573d5ca196b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alaninamide 20V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alaninamide 40V, Positive-QTOFsplash10-0006-9000000000-ef930c7971c2e3a230c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alaninamide 10V, Negative-QTOFsplash10-000i-9000000000-51a0d02e8fb576f0a50a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alaninamide 20V, Negative-QTOFsplash10-000l-9000000000-510bf2d7b26be5cb603a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alaninamide 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 NMR1H NMR Spectrum (1D, 200 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, 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 700 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, 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 ID310997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound350287
PDB IDNot Available
ChEBI IDNot Available
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 ]