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Showing metabocard for DL-Propargylglycine (HMDB0251529)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:53:31 UTC
Update Date2021-09-26 23:03:34 UTC
HMDB IDHMDB0251529
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Propargylglycine
Description2-aminopent-4-ynoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-aminopent-4-ynoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-propargylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Propargylglycine 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 HMDB0251529 (DL-Propargylglycine)


  Mrv1533004251513262D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0251529 (DL-Propargylglycine)

HMDB0251529
     RDKit          3D
DL-Propargylglycine
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.9836   -0.7094    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.0279    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.8095    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.0770   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.1957   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.9328   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    2.0884   -0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4928    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.3120   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.9560    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.7801   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.0218   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -1.7017   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.7798    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.3884   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0251529 (DL-Propargylglycine)


  Mrv1533004251513262D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251529

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC#C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)

> <INCHI_KEY>
DGYHPLMPMRKMPD-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.116

> <EXACT_MASS>
113.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.03335414015342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopent-4-ynoic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.6810064891526904

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1471237036643136

> <JCHEM_PKA_STRONGEST_BASIC>
9.194075750060549

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
28.083900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propargylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251529 (DL-Propargylglycine)

HMDB0251529
     RDKit          3D
DL-Propargylglycine
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.9836   -0.7094    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.0279    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.8095    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.0770   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.1957   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.9328   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    2.0884   -0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4928    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.3120   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.9560    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.7801   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.0218   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -1.7017   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.7798    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.3884   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0251529 (DL-Propargylglycine)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   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  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251529 (DL-Propargylglycine)

COMPND    HMDB0251529
HETATM    1  C1  UNL     1       2.984  -0.709   0.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.982  -0.028   0.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.780   0.809   0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.313   0.077  -0.615  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.621  -1.196  -0.034  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.542   0.933  -0.523  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.462   2.088  -0.983  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.719   0.493   0.039  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.859  -1.312  -0.019  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.411   0.956   1.171  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.939   1.780  -0.382  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.100  -0.022  -1.697  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.272  -1.702  -0.657  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.186  -1.780   0.206  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.112  -0.388  -0.291  1.00  0.00           H  
CONECT    1    2    2    2    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5    6   12
CONECT    5   13   14
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for HMDB0251529 (DL-Propargylglycine)

NC(CC#C)C(O)=O
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INCHI for HMDB0251529 (DL-Propargylglycine)

InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminopent-4-ynoateGenerator
L-2-Amino-4-pentynoic acidMeSH
Propargylglycine hydrochlorideMeSH
Propargylglycine, (+-)-isomerMeSH
Propargylglycine, (R)-isomerMeSH
Propargylglycine, (S)-isomerMeSH
PropargylglycineMeSH
Chemical FormulaC5H7NO2
Average Molecular Weight113.116
Monoisotopic Molecular Weight113.047678469
IUPAC Name2-aminopent-4-ynoic acid
Traditional Namepropargylglycine
CAS Registry NumberNot Available
SMILES
NC(CC#C)C(O)=O
InChI Identifier
InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)
InChI KeyDGYHPLMPMRKMPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Acetylide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen 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-2.6ALOGPS
logP-2.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.15ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.08 m³·mol⁻¹ChemAxon
Polarizability11.03 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]+121.10530932474
DeepCCS[M-H]-118.30530932474
DeepCCS[M-2H]-154.61330932474
DeepCCS[M+Na]+129.2330932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-129.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-PropargylglycineNC(CC#C)C(O)=O1958.5Standard polar33892256
DL-PropargylglycineNC(CC#C)C(O)=O1010.7Standard non polar33892256
DL-PropargylglycineNC(CC#C)C(O)=O1352.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Propargylglycine,2TMS,isomer #1C#CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1264.8Semi standard non polar33892256
DL-Propargylglycine,2TMS,isomer #1C#CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1245.4Standard non polar33892256
DL-Propargylglycine,2TMS,isomer #1C#CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1511.4Standard polar33892256
DL-Propargylglycine,2TMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1453.0Semi standard non polar33892256
DL-Propargylglycine,2TMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1302.9Standard non polar33892256
DL-Propargylglycine,2TMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1715.9Standard polar33892256
DL-Propargylglycine,3TMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1483.1Semi standard non polar33892256
DL-Propargylglycine,3TMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1385.9Standard non polar33892256
DL-Propargylglycine,3TMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1494.9Standard polar33892256
DL-Propargylglycine,2TBDMS,isomer #1C#CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1680.3Semi standard non polar33892256
DL-Propargylglycine,2TBDMS,isomer #1C#CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1677.1Standard non polar33892256
DL-Propargylglycine,2TBDMS,isomer #1C#CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1782.3Standard polar33892256
DL-Propargylglycine,2TBDMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1860.3Semi standard non polar33892256
DL-Propargylglycine,2TBDMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1732.8Standard non polar33892256
DL-Propargylglycine,2TBDMS,isomer #2C#CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1874.5Standard polar33892256
DL-Propargylglycine,3TBDMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2115.8Semi standard non polar33892256
DL-Propargylglycine,3TBDMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2018.7Standard non polar33892256
DL-Propargylglycine,3TBDMS,isomer #1C#CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1851.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-80cc83587065e9b6315d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Propargylglycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 10V, Positive-QTOFsplash10-014i-9000000000-154314b04b61a40a49982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 20V, Positive-QTOFsplash10-0gbc-9000000000-4b6a1541b24abed61d212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 40V, Positive-QTOFsplash10-0uy0-9000000000-2075961122c6dab771bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 10V, Negative-QTOFsplash10-03dj-9800000000-fefbf9690b1ed4cd91aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 20V, Negative-QTOFsplash10-03dj-9500000000-9f3ce2358cf0c2f79a2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Propargylglycine 40V, Negative-QTOFsplash10-0f6x-9000000000-f04f90e6540b20ac364b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID86268
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]