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Showing metabocard for Cinnamamide (HMDB0250263)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:14:49 UTC
Update Date2021-09-26 23:01:37 UTC
HMDB IDHMDB0250263
Secondary Accession NumbersNone
Metabolite Identification
Common NameCinnamamide
Descriptioncinnamamide belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review a significant number of articles have been published on cinnamamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cinnamamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cinnamamide 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 HMDB0250263 (Cinnamamide)


  Mrv1533004231518042D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.7145    2.0625    0.0000 C   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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250263 (Cinnamamide)

HMDB0250263
     RDKit          3D
Cinnamamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5752    0.1261    1.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.5201    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.8886    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.8329   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.7263   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.2197   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.1275    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    0.6782    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.8756    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.5183   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.0198   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.3664    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.1354    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -1.3585   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.1782   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -0.0100    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.9555    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    1.3060    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    0.6674   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -0.2699   -2.4476 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0250263 (Cinnamamide)


  Mrv1533004231518042D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.7145    2.0625    0.0000 C   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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250263

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)

> <INCHI_KEY>
APEJMQOBVMLION-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.177

> <EXACT_MASS>
147.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.884124896494862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylprop-2-enamide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.3291436463333333

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.527064789641635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14654836354803102

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
44.88210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250263 (Cinnamamide)

HMDB0250263
     RDKit          3D
Cinnamamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5752    0.1261    1.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.5201    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.8886    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.8329   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.7263   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.2197   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.1275    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    0.6782    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.8756    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.5183   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.0198   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.3664    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.1354    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -1.3585   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.1782   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -0.0100    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.9555    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    1.3060    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    0.6674   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -0.2699   -2.4476 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0250263 (Cinnamamide)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  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                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250263 (Cinnamamide)

COMPND    HMDB0250263
HETATM    1  N1  UNL     1       2.575   0.126   1.446  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.855  -0.520   0.235  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.113  -0.889   0.052  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.986  -0.833  -0.824  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.758  -0.726  -1.133  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.447  -0.220  -0.552  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.547   0.128   0.761  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.747   0.678   1.253  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.830   0.876   0.439  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.710   0.518  -0.879  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.562  -0.020  -1.399  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.607  -0.366   2.360  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.324   1.135   1.454  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.570  -1.358  -1.710  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.522  -1.178  -2.179  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.215  -0.010   1.500  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.817   0.956   2.311  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.750   1.306   0.850  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.559   0.667  -1.538  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.556  -0.270  -2.448  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   11
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0250263 (Cinnamamide)

NC(=O)C=CC1=CC=CC=C1
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INCHI for HMDB0250263 (Cinnamamide)

InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Phenyl-acrylamideChEBI
Chemical FormulaC9H9NO
Average Molecular Weight147.177
Monoisotopic Molecular Weight147.068413914
IUPAC Name3-phenylprop-2-enamide
Traditional Name3-phenylprop-2-enamide
CAS Registry NumberNot Available
SMILES
NC(=O)C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)
InChI KeyAPEJMQOBVMLION-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid amides
Direct ParentCinnamic acid amides
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.19ALOGPS
logP1.33ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.53ChemAxon
pKa (Strongest Basic)-0.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.88 m³·mol⁻¹ChemAxon
Polarizability15.88 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]+131.57430932474
DeepCCS[M-H]-128.44830932474
DeepCCS[M-2H]-165.35530932474
DeepCCS[M+Na]+140.84530932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.832859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CinnamamideNC(=O)C=CC1=CC=CC=C12584.6Standard polar33892256
CinnamamideNC(=O)C=CC1=CC=CC=C11348.2Standard non polar33892256
CinnamamideNC(=O)C=CC1=CC=CC=C11661.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cinnamamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C=CC1=CC=CC=C11720.8Semi standard non polar33892256
Cinnamamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C=CC1=CC=CC=C11871.0Standard non polar33892256
Cinnamamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C=CC1=CC=CC=C12043.4Standard polar33892256
Cinnamamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C1778.3Semi standard non polar33892256
Cinnamamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C1856.8Standard non polar33892256
Cinnamamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C2006.5Standard polar33892256
Cinnamamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C=CC1=CC=CC=C11956.6Semi standard non polar33892256
Cinnamamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C=CC1=CC=CC=C12059.6Standard non polar33892256
Cinnamamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C=CC1=CC=CC=C12182.8Standard polar33892256
Cinnamamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2221.5Semi standard non polar33892256
Cinnamamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2287.8Standard non polar33892256
Cinnamamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2195.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uea-1900000000-e4d4b456fbfae10194a32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamamide 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 - Cinnamamide 10V, Positive-QTOFsplash10-001j-0900000000-c517265805c4bdb745d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamamide 20V, Positive-QTOFsplash10-0ue9-0900000000-d13a90727166500e63fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamamide 40V, Positive-QTOFsplash10-0fb9-9600000000-e4a1aa2527290bb5884f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamamide 10V, Negative-QTOFsplash10-0udj-0900000000-19ee8fc1e7893f7e683f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamamide 20V, Negative-QTOFsplash10-0f6x-9600000000-7ea0072c180e0ba3ead12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamamide 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 ID11637
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12135
PDB IDNot Available
ChEBI ID23246
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 ]