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Showing metabocard for Cyclohexanecarboxamide (HMDB0250651)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:44:47 UTC
Update Date2021-09-26 23:02:14 UTC
HMDB IDHMDB0250651
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclohexanecarboxamide
DescriptionCYCLOHEXANECARBOXAMIDE, also known as dihexamethylenecarbamide or carboxide, belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. CYCLOHEXANECARBOXAMIDE is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanecarboxamide 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 HMDB0250651 (Cyclohexanecarboxamide)


  Mrv1533004241502252D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0250651 (Cyclohexanecarboxamide)

HMDB0250651
     RDKit          3D
Cyclohexanecarboxamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0710    0.4043    0.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.5274   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6779   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.1338   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.2885    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    1.1125    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    0.3282   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.5124   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -1.1846   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.1241    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.4431   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.7542   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -0.6301    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.8911    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.4032    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.0127    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.2480    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.0671   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0452   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.3257   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.6467   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -1.9877    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0250651 (Cyclohexanecarboxamide)


  Mrv1533004241502252D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250651

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)

> <INCHI_KEY>
PNZXMIKHJXIPEK-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.187

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.446492843393836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanecarboxamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.0832138896666668

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.78193490630913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2293142235178087

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
35.668099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250651 (Cyclohexanecarboxamide)

HMDB0250651
     RDKit          3D
Cyclohexanecarboxamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0710    0.4043    0.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.5274   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6779   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.1338   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.2885    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    1.1125    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    0.3282   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.5124   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -1.1846   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.1241    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.4431   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.7542   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -0.6301    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.8911    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.4032    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.0127    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.2480    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.0671   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0452   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.3257   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.6467   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -1.9877    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0250651 (Cyclohexanecarboxamide)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+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  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
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0250651 (Cyclohexanecarboxamide)

COMPND    HMDB0250651
HETATM    1  N1  UNL     1       3.071   0.404   0.273  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.099  -0.527  -0.154  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.447  -1.678  -0.495  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.706  -0.134  -0.193  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.127   0.289   1.128  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.114   1.112   0.773  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.095   0.328  -0.024  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.514  -0.512  -1.102  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.224  -1.185  -0.746  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.887   1.124   1.021  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.047   0.443  -0.126  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.618   0.754  -0.885  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.226  -0.630   1.648  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.801   0.891   1.744  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.574   1.403   1.737  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.724   2.013   0.240  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.742  -0.248   0.680  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.794   1.067  -0.510  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.365   0.045  -2.047  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.259  -1.326  -1.343  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.204  -1.647  -1.647  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.376  -1.988   0.030  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    4
CONECT    4    5    9   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
END
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SMILES for HMDB0250651 (Cyclohexanecarboxamide)

NC(=O)C1CCCCC1
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INCHI for HMDB0250651 (Cyclohexanecarboxamide)

InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DihexamethylenecarbamideMeSH
Cyclohexamethylene carbamideMeSH
CarboxideMeSH
Cyclohexanecarboxylic acid amideChEMBL
Cyclohexanecarboxylate amideGenerator
Chemical FormulaC7H13NO
Average Molecular Weight127.187
Monoisotopic Molecular Weight127.099714043
IUPAC Namecyclohexanecarboxamide
Traditional Namecyclohexanecarboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1CCCCC1
InChI Identifier
InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
InChI KeyPNZXMIKHJXIPEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1.08ALOGPS
logP1.08ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.78ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability14.45 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]+135.130932474
DeepCCS[M-H]-132.59630932474
DeepCCS[M-2H]-168.46430932474
DeepCCS[M+Na]+143.70830932474
AllCCS[M+H]+128.732859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-130.332859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclohexanecarboxamideNC(=O)C1CCCCC12190.1Standard polar33892256
CyclohexanecarboxamideNC(=O)C1CCCCC11139.3Standard non polar33892256
CyclohexanecarboxamideNC(=O)C1CCCCC11281.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclohexanecarboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCCCC11296.7Semi standard non polar33892256
Cyclohexanecarboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCCCC11252.6Standard non polar33892256
Cyclohexanecarboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCCCC11583.1Standard polar33892256
Cyclohexanecarboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C1454.4Semi standard non polar33892256
Cyclohexanecarboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C1412.6Standard non polar33892256
Cyclohexanecarboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C1626.6Standard polar33892256
Cyclohexanecarboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCCCC11523.3Semi standard non polar33892256
Cyclohexanecarboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCCCC11490.5Standard non polar33892256
Cyclohexanecarboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCCCC11798.2Standard polar33892256
Cyclohexanecarboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C1894.0Semi standard non polar33892256
Cyclohexanecarboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C1834.0Standard non polar33892256
Cyclohexanecarboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C1857.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanecarboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-3ccb1b6547421239346a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanecarboxamide 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 - Cyclohexanecarboxamide 10V, Positive-QTOFsplash10-01q9-9800000000-bc8eabefc17042afb1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanecarboxamide 20V, Positive-QTOFsplash10-001i-9300000000-dc30491f759b2bf605742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanecarboxamide 40V, Positive-QTOFsplash10-053u-9000000000-a15569dd31ae4acc83502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanecarboxamide 10V, Negative-QTOFsplash10-004i-0900000000-5fce2f371fcc2700e0fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanecarboxamide 20V, Negative-QTOFsplash10-0006-9300000000-b885a4ef8b4b61763bc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanecarboxamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14283
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 ]