Hmdb loader

Showing metabocard for 2,5-Dihydro-1H-pyrrole-2-carboxylic acid (HMDB0245496)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:33:40 UTC
Update Date2021-09-26 22:53:59 UTC
HMDB IDHMDB0245496
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dihydro-1H-pyrrole-2-carboxylic acid
Description2,5-Dihydro-1H-pyrrole-2-carboxylic acid, also known as 3,4-dehydroproline, 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 very few articles have been published on 2,5-Dihydro-1H-pyrrole-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dihydro-1h-pyrrole-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)


  Mrv1652309112100332D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

HMDB0245496
     RDKit          3D
2,5-Dihydro-1H-pyrrole-2-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.3175   -1.6518    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.5455    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2942    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.1383   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.0400    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.9327   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.3288   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.1314   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.1699    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.0641   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.8573    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.6029   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.1543   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.7769   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -1.2341    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)


  Mrv1652309112100332D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245496

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1NCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)

> <INCHI_KEY>
OMGHIGVFLOPEHJ-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.116

> <EXACT_MASS>
113.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.699827888215584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-2.6187226565644472

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7623978918173915

> <JCHEM_PKA_STRONGEST_BASIC>
10.660674534478494

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.8729

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

HMDB0245496
     RDKit          3D
2,5-Dihydro-1H-pyrrole-2-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.3175   -1.6518    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.5455    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2942    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.1383   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.0400    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.9327   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.3288   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.1314   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.1699    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.0641   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.8573    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.6029   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.1543   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.7769   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -1.2341    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

COMPND    HMDB0245496
HETATM    1  O1  UNL     1       1.318  -1.652   1.580  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.449  -0.545   1.013  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.483   0.294   1.379  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.520  -0.138  -0.027  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.303   1.040   0.318  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.426   0.933  -0.383  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.358  -0.329  -1.208  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.516  -1.131  -0.300  1.00  0.00           N  
HETATM    9  H1  UNL     1       3.420   0.170   0.969  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.998   0.064  -1.007  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.067   1.857   1.010  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.292   1.603  -0.409  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.767  -0.154  -2.131  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.336  -0.777  -1.369  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.123  -1.234   0.566  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8   10
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8   13   14
CONECT    8   15
END
Download

SMILES for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

OC(=O)C1NCC=C1
Download

INCHI for HMDB0245496 (2,5-Dihydro-1H-pyrrole-2-carboxylic acid)

InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-Dihydro-1H-pyrrole-2-carboxylateGenerator
3,4-DehydroprolineHMDB
3,4-Dehydroproline, (+-)-isomerHMDB
3,4-Dehydroproline, (R)-isomerHMDB
3,4-Dehydroproline, (S)-isomerHMDB
3,4-Dehydroproline, L-(+) tartrate salt, (S)-isomerHMDB
3-Pyrroline-2-carboxylic acidHMDB
Chemical FormulaC5H7NO2
Average Molecular Weight113.116
Monoisotopic Molecular Weight113.047678469
IUPAC Name2,5-dihydro-1H-pyrrole-2-carboxylic acid
Traditional Name2,5-dihydro-1H-pyrrole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1NCC=C1
InChI Identifier
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
InChI KeyOMGHIGVFLOPEHJ-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
  • Pyrroline carboxylic acid
  • Pyrroline carboxylic acid or derivatives
  • Pyrroline
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-2.5ALOGPS
logP-2.6ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)10.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.87 m³·mol⁻¹ChemAxon
Polarizability10.7 ųChemAxon
Number of Rings1ChemAxon
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]+122.59430932474
DeepCCS[M-H]-120.09530932474
DeepCCS[M-2H]-156.40130932474
DeepCCS[M+Na]+131.29330932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-120.032859911
AllCCS[M+Na-2H]-122.532859911
AllCCS[M+HCOO]-125.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-1H-pyrrole-2-carboxylic acidOC(=O)C1NCC=C11770.5Standard polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acidOC(=O)C1NCC=C11075.5Standard non polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acidOC(=O)C1NCC=C11212.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C1338.3Semi standard non polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C1334.5Standard non polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C1497.5Standard polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C(C)(C)C1775.0Semi standard non polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C(C)(C)C1716.7Standard non polar33892256
2,5-Dihydro-1H-pyrrole-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C=CCN1[Si](C)(C)C(C)(C)C1798.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-5cded5a1928d0eba66692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 10V, Positive-QTOFsplash10-014i-9100000000-cc8165693bf24d775e8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 20V, Positive-QTOFsplash10-014i-9000000000-8cb887752871c09bcf182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 40V, Positive-QTOFsplash10-014i-9000000000-7ef4a923f03a000ee2e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 10V, Negative-QTOFsplash10-03di-2900000000-b44f90092be61df641832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 20V, Negative-QTOFsplash10-02t9-9400000000-ed8a3aea0383d96509cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 40V, Negative-QTOFsplash10-0f7c-9000000000-ea9484ed8165e2b32f232021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDC00055669
Chemspider ID88331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97858
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 ]