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Showing metabocard for 1-Pyrrolidineethanol (HMDB0245748)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:48:12 UTC
Update Date2021-09-26 22:54:23 UTC
HMDB IDHMDB0245748
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Pyrrolidineethanol
Description1-Pyrrolidineethanol, also known as HEP or epolamine hydrochloride, belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-Pyrrolidineethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrrolidineethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrrolidineethanol 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 HMDB0245748 (1-Pyrrolidineethanol)


  Mrv1652306031608312D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    1.2352    0.6294    0.0000 C   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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245748 (1-Pyrrolidineethanol)

HMDB0245748
     RDKit          3D
1-Pyrrolidineethanol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4287   -0.2786    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.8349    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.2753    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.0862   -0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.0109    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.3539    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.6611   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    1.1668   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.5834    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -1.6525    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -1.2175   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.0542   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.7483    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.8968   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.4086    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.0509    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.2400    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.4617   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    0.1594   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.7081    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7324   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0245748 (1-Pyrrolidineethanol)


  Mrv1652306031608312D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    1.2352    0.6294    0.0000 C   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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245748

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2

> <INCHI_KEY>
XBRDBODLCHKXHI-UHFFFAOYSA-N

> <FORMULA>
C6H13NO

> <MOLECULAR_WEIGHT>
115.176

> <EXACT_MASS>
115.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.560049667214159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.09413507966666677

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593269106309222

> <JCHEM_PKA_STRONGEST_BASIC>
9.655559475058615

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
33.8214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epolamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245748 (1-Pyrrolidineethanol)

HMDB0245748
     RDKit          3D
1-Pyrrolidineethanol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4287   -0.2786    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.8349    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.2753    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.0862   -0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.0109    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.3539    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.6611   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    1.1668   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.5834    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -1.6525    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -1.2175   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.0542   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.7483    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.8968   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.4086    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.0509    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.2400    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.4617   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    0.1594   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.7081    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7324   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0245748 (1-Pyrrolidineethanol)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    3    4    5                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245748 (1-Pyrrolidineethanol)

COMPND    HMDB0245748
HETATM    1  O1  UNL     1       3.429  -0.279   0.805  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.275  -0.835   0.196  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.277   0.275   0.138  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.009  -0.086  -0.455  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.739  -1.011   0.358  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.047  -0.354   0.732  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.185   0.661  -0.410  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.767   1.167  -0.481  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.666   0.583   0.375  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.967  -1.652   0.901  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.603  -1.217  -0.785  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.717   1.054  -0.550  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.190   0.748   1.115  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.016  -1.897  -0.287  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.175  -1.409   1.205  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.893  -1.051   0.751  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.950   0.240   1.659  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.906   1.462  -0.150  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.398   0.159  -1.370  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.530   1.708   0.464  1.00  0.00           H  
HETATM   21  H13 UNL     1      -0.527   1.732  -1.376  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    8
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8   20   21
END
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SMILES for HMDB0245748 (1-Pyrrolidineethanol)

OCCN1CCCC1
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INCHI for HMDB0245748 (1-Pyrrolidineethanol)

InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(2-Hydroxyethyl)pyrrolidineChEBI
2-PyrrolidinoethanolChEBI
HEPChEBI
N-beta-HydroxyethylpyrrolidineChEBI
PyrrolidinoethanolChEBI
N-b-HydroxyethylpyrrolidineGenerator
N-Β-hydroxyethylpyrrolidineGenerator
Epolamine hydrochlorideHMDB
N-(2-Hydroxyethyl)pyrrolidineHMDB
N-(2-Hydroxyethyl)-2,5-(14C)-pyrrolidineHMDB
EpolamineHMDB
1-PyrrolidineethanolChEBI
Chemical FormulaC6H13NO
Average Molecular Weight115.176
Monoisotopic Molecular Weight115.099714043
IUPAC Name2-(pyrrolidin-1-yl)ethan-1-ol
Traditional Nameepolamine
CAS Registry NumberNot Available
SMILES
OCCN1CCCC1
InChI Identifier
InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
InChI KeyXBRDBODLCHKXHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • N-alkylpyrrolidine
  • 1,2-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Alkanolamine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Alcohol
  • 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
logP0.19ALOGPS
logP-0.094ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability13.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.38630932474
DeepCCS[M-H]-128.28430932474
DeepCCS[M-2H]-163.76530932474
DeepCCS[M+Na]+138.48830932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PyrrolidineethanolOCCN1CCCC11527.6Standard polar33892256
1-PyrrolidineethanolOCCN1CCCC11022.7Standard non polar33892256
1-PyrrolidineethanolOCCN1CCCC1955.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrrolidineethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-a0698e978a569dff8beb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrrolidineethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrrolidineethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrrolidineethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 10V, Positive-QTOFsplash10-014i-2900000000-008ab71a556f25f4f8ae2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 20V, Positive-QTOFsplash10-00kb-9400000000-2f787c1ba615880521b52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 40V, Positive-QTOFsplash10-05fv-9000000000-63a22dbd5d27964ded2c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 10V, Negative-QTOFsplash10-03di-3900000000-d889d2cc339cdc62caba2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 20V, Negative-QTOFsplash10-03di-9800000000-f9bfd7c3e241a80ab5452019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 40V, Negative-QTOFsplash10-006x-9000000000-c0b3543a75a589bf91032019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 10V, Positive-QTOFsplash10-00kb-9400000000-8fbb9f24d55073d1b3132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 20V, Positive-QTOFsplash10-001i-9100000000-2e83eb1b851500a0b8bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 40V, Positive-QTOFsplash10-0002-9000000000-d456912861a16f7f7ec82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 10V, Negative-QTOFsplash10-03di-2900000000-a3ebbd831d299b4650c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 20V, Negative-QTOFsplash10-0005-9200000000-2348e3dc0affe6f9bedb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrrolidineethanol 40V, Negative-QTOFsplash10-0006-9000000000-72cab043fa9b4fe61dfd2021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 500 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, 600 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, 700 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, 800 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, 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 ID68767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76288
PDB IDNot Available
ChEBI ID48293
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 ]