Hmdb loader

Showing metabocard for 4-Morpholinopyridine (HMDB0246525)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:33 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246525
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Morpholinopyridine
Description4-Morpholinopyridine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on 4-Morpholinopyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-morpholinopyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Morpholinopyridine 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 HMDB0246525 (4-Morpholinopyridine)


  Mrv1652309112101322D          

 12 13  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246525 (4-Morpholinopyridine)

HMDB0246525
     RDKit          3D
4-Morpholinopyridine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.1484    0.8319   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.7744   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.1004   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.1619   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.7727   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    0.7402   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7674    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.2656    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -1.1023    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.8893    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.7971    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.0596    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.5172   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.4307   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.3648   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.7778   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.1420   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.6953   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -0.8864    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.1596    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.8833    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -1.6085   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.6055    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4493    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  9  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  9  4  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0246525 (4-Morpholinopyridine)


  Mrv1652309112101322D          

 12 13  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246525

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN(CCO1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c1-3-10-4-2-9(1)11-5-7-12-8-6-11/h1-4H,5-8H2

> <INCHI_KEY>
QJWQYVJVCXMTJP-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O

> <MOLECULAR_WEIGHT>
164.208

> <EXACT_MASS>
164.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.449419414415935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(pyridin-4-yl)morpholine

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.6451167960000002

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.680854697381161

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
47.4042

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(pyridin-4-yl)morpholine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246525 (4-Morpholinopyridine)

HMDB0246525
     RDKit          3D
4-Morpholinopyridine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.1484    0.8319   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.7744   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.1004   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.1619   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.7727   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    0.7402   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7674    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.2656    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -1.1023    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.8893    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.7971    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.0596    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.5172   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.4307   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.3648   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.7778   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.1420   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.6953   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -0.8864    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.1596    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.8833    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -1.6085   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.6055    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4493    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  9  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  9  4  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

PDB for HMDB0246525 (4-Morpholinopyridine)

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0246525 (4-Morpholinopyridine)

COMPND    HMDB0246525
HETATM    1  C1  UNL     1       3.148   0.832  -0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.789   0.774  -0.840  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.062  -0.100  -0.070  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.346  -0.162  -0.229  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.031   0.773  -1.134  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.490   0.740  -0.758  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.726   0.767   0.591  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.163  -0.266   1.297  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.217  -1.102   0.442  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.725  -0.889   0.836  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.096  -0.797   0.963  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.796   0.060   0.207  1.00  0.00           N  
HETATM   13  H1  UNL     1       3.733   1.517  -1.281  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.323   1.431  -1.582  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.868   0.365  -2.152  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.585   1.778  -0.995  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.988  -0.142  -1.195  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.933   1.695  -1.170  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.959  -0.886   1.755  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.534   0.160   2.112  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.723  -1.883   1.009  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.897  -1.609  -0.308  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.201  -1.606   1.480  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.586  -1.449   1.703  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   10   10
CONECT    4    5    9
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   21   22
CONECT   10   11   23
CONECT   11   12   12   24
END
Download

SMILES for HMDB0246525 (4-Morpholinopyridine)

C1CN(CCO1)C1=CC=NC=C1
Download

INCHI for HMDB0246525 (4-Morpholinopyridine)

InChI=1S/C9H12N2O/c1-3-10-4-2-9(1)11-5-7-12-8-6-11/h1-4H,5-8H2
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12N2O
Average Molecular Weight164.208
Monoisotopic Molecular Weight164.094963014
IUPAC Name4-(pyridin-4-yl)morpholine
Traditional Name4-(pyridin-4-yl)morpholine
CAS Registry NumberNot Available
SMILES
C1CN(CCO1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C9H12N2O/c1-3-10-4-2-9(1)11-5-7-12-8-6-11/h1-4H,5-8H2
InChI KeyQJWQYVJVCXMTJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aminopyridine
  • Pyridine
  • Oxazinane
  • Morpholine
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.76ALOGPS
logP0.65ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.4 m³·mol⁻¹ChemAxon
Polarizability17.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.54830932474
DeepCCS[M-H]-134.15630932474
DeepCCS[M-2H]-171.3430932474
DeepCCS[M+Na]+146.87930932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-139.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MorpholinopyridineC1CN(CCO1)C1=CC=NC=C12199.6Standard polar33892256
4-MorpholinopyridineC1CN(CCO1)C1=CC=NC=C11531.0Standard non polar33892256
4-MorpholinopyridineC1CN(CCO1)C1=CC=NC=C11649.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Morpholinopyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-1900000000-f3212357ebaf7b7785372021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Morpholinopyridine 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 - 4-Morpholinopyridine 10V, Positive-QTOFsplash10-014i-0900000000-3428f148ae502e5413972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Morpholinopyridine 20V, Positive-QTOFsplash10-01b9-0900000000-4f9e368ef16acdbdfb702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Morpholinopyridine 40V, Positive-QTOFsplash10-001d-9800000000-44b1334aa4c660c346712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Morpholinopyridine 10V, Negative-QTOFsplash10-03di-0900000000-3b7a8bfd4ae533a492932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Morpholinopyridine 20V, Negative-QTOFsplash10-03di-1900000000-e5ea8eef7da49e7b24552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Morpholinopyridine 40V, Negative-QTOFsplash10-052f-9800000000-8c0ffd829df21af9a0b92021-10-12Wishart 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 ID3357804
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4145413
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 ]