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Showing metabocard for 1-Aminopiperidine (HMDB0243829)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:22 UTC
Update Date2021-09-26 22:51:08 UTC
HMDB IDHMDB0243829
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Aminopiperidine
Description1-Aminopiperidine belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 1-Aminopiperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-aminopiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Aminopiperidine 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 HMDB0243829 (1-Aminopiperidine)


  Mrv1652309102123032D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0243829 (1-Aminopiperidine)

HMDB0243829
     RDKit          3D
1-Aminopiperidine
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1695    0.2521    0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.0474   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.0143   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.1237   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -0.1976    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.1762    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.2884   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.9707    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.4879    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.9785   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.7940   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.7990   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.5921    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.1120    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -0.5413   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -2.1708    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.7950    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.0526    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.6310   -1.2000 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  2  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 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
M  END
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3D SDF for HMDB0243829 (1-Aminopiperidine)


  Mrv1652309102123032D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243829

> <DATABASE_NAME>
hmdb

> <SMILES>
NN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2/c6-7-4-2-1-3-5-7/h1-6H2

> <INCHI_KEY>
LWMPFIOTEAXAGV-UHFFFAOYSA-N

> <FORMULA>
C5H12N2

> <MOLECULAR_WEIGHT>
100.165

> <EXACT_MASS>
100.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.753839486415703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidin-1-amine

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.017654063666666973

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.039201082214601

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
31.319499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-aminopiperidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243829 (1-Aminopiperidine)

HMDB0243829
     RDKit          3D
1-Aminopiperidine
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1695    0.2521    0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.0474   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.0143   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.1237   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -0.1976    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.1762    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.2884   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.9707    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.4879    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.9785   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.7940   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.7990   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.5921    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.1120    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -0.5413   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -2.1708    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.7950    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.0526    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.6310   -1.2000 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  2  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 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
M  END
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PDB for HMDB0243829 (1-Aminopiperidine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0243829 (1-Aminopiperidine)

COMPND    HMDB0243829
HETATM    1  N1  UNL     1       2.170   0.252   0.533  1.00  0.00           N  
HETATM    2  N2  UNL     1       1.211  -0.047  -0.385  1.00  0.00           N  
HETATM    3  C1  UNL     1       0.361   1.014  -0.797  1.00  0.00           C  
HETATM    4  C2  UNL     1      -0.927   1.124  -0.043  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.639  -0.198   0.055  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.669  -1.176   0.710  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.532  -1.288  -0.213  1.00  0.00           C  
HETATM    8  H1  UNL     1       1.926   0.971   1.239  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.083   0.488   0.067  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.883   1.979  -0.801  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.081   0.794  -1.871  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.603   1.799  -0.642  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.791   1.592   0.933  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.497  -0.112   0.750  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.940  -0.541  -0.947  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.149  -2.171   0.738  1.00  0.00           H  
HETATM   17  H10 UNL     1      -0.383  -0.795   1.692  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.233  -2.053   0.183  1.00  0.00           H  
HETATM   19  H12 UNL     1       0.117  -1.631  -1.200  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    7
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7   18   19
END
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SMILES for HMDB0243829 (1-Aminopiperidine)

NN1CCCCC1
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INCHI for HMDB0243829 (1-Aminopiperidine)

InChI=1S/C5H12N2/c6-7-4-2-1-3-5-7/h1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-AminopiperidineHMDB
Chemical FormulaC5H12N2
Average Molecular Weight100.165
Monoisotopic Molecular Weight100.100048394
IUPAC Namepiperidin-1-amine
Traditional NameN-aminopiperidine
CAS Registry NumberNot Available
SMILES
NN1CCCCC1
InChI Identifier
InChI=1S/C5H12N2/c6-7-4-2-1-3-5-7/h1-6H2
InChI KeyLWMPFIOTEAXAGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Alkylhydrazine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.37ALOGPS
logP-0.018ChemAxon
logS0.79ALOGPS
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.32 m³·mol⁻¹ChemAxon
Polarizability11.75 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]+127.33530932474
DeepCCS[M-H]-125.26930932474
DeepCCS[M-2H]-160.69730932474
DeepCCS[M+Na]+135.30730932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+125.332859911
AllCCS[M+Na]+126.732859911
AllCCS[M-H]-122.432859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-AminopiperidineNN1CCCCC11404.0Standard polar33892256
1-AminopiperidineNN1CCCCC1876.4Standard non polar33892256
1-AminopiperidineNN1CCCCC1902.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminopiperidine,1TMS,isomer #1C[Si](C)(C)NN1CCCCC11070.9Semi standard non polar33892256
1-Aminopiperidine,1TMS,isomer #1C[Si](C)(C)NN1CCCCC11074.2Standard non polar33892256
1-Aminopiperidine,1TMS,isomer #1C[Si](C)(C)NN1CCCCC11598.6Standard polar33892256
1-Aminopiperidine,2TMS,isomer #1C[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C1287.9Semi standard non polar33892256
1-Aminopiperidine,2TMS,isomer #1C[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C1304.0Standard non polar33892256
1-Aminopiperidine,2TMS,isomer #1C[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C1608.1Standard polar33892256
1-Aminopiperidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCCCC11322.6Semi standard non polar33892256
1-Aminopiperidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCCCC11266.1Standard non polar33892256
1-Aminopiperidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCCCC11788.3Standard polar33892256
1-Aminopiperidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C(C)(C)C1699.3Semi standard non polar33892256
1-Aminopiperidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C(C)(C)C1664.4Standard non polar33892256
1-Aminopiperidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCCCC1)[Si](C)(C)C(C)(C)C1785.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminopiperidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pec-9100000000-f12f7fe86bfe39e64b842021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminopiperidine 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 - 1-Aminopiperidine 10V, Positive-QTOFsplash10-0f89-9700000000-20e20b9d456bf459e7322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminopiperidine 20V, Positive-QTOFsplash10-001i-9100000000-d7540cef318a9deb3b952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminopiperidine 40V, Positive-QTOFsplash10-0a59-9000000000-6e45a0fec1e195d48b682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminopiperidine 10V, Negative-QTOFsplash10-0002-9000000000-29c1d1e7999d05bf39112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminopiperidine 20V, Negative-QTOFsplash10-0002-9000000000-cedcf0a2ebe1840172952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminopiperidine 40V, Negative-QTOFsplash10-001i-9000000000-01d2ad8f8a6fb2a633c62021-10-12Wishart 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 IDNot Available
Chemspider ID15795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16658
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 ]