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Showing metabocard for N-Cyclohexylformamide (HMDB0255105)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:39:53 UTC
Update Date2021-09-26 23:09:38 UTC
HMDB IDHMDB0255105
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Cyclohexylformamide
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). N-cyclohexylformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Cyclohexylformamide 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 HMDB0255105 (N-Cyclohexylformamide)


  Mrv0541 02231217012D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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 N   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  2  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
  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 HMDB0255105 (N-Cyclohexylformamide)

HMDB0255105
     RDKit          3D
N-Cyclohexylformamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8327    1.4683   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.3564   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.4355    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.0449    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.0147    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9568    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.6197   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.7417   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.9936   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.0241   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.3497    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.9605   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.0036    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    0.4317    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.0118    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.9689    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.6240    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    1.3487   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.7739   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.5328   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -0.8644   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0454   -0.3815 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
  9  4  1  0
  2 10  1  0
  3 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 HMDB0255105 (N-Cyclohexylformamide)


  Mrv0541 02231217012D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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 N   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  2  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
  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>
HMDB0255105

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

> <INCHI_KEY>
SWGXDLRCJNEEGZ-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.436237626750293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexylformamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.9439595613333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.447375199051702

> <JCHEM_PKA_STRONGEST_BASIC>
0.09265071582334106

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
35.8863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylformamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255105 (N-Cyclohexylformamide)

HMDB0255105
     RDKit          3D
N-Cyclohexylformamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8327    1.4683   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.3564   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.4355    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.0449    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.0147    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9568    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.6197   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.7417   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.9936   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.0241   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.3497    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.9605   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.0036    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    0.4317    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.0118    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.9689    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.6240    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    1.3487   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.7739   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.5328   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -0.8644   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0454   -0.3815 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
  9  4  1  0
  2 10  1  0
  3 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 HMDB0255105 (N-Cyclohexylformamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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 HMDB0255105 (N-Cyclohexylformamide)

COMPND    HMDB0255105
HETATM    1  O1  UNL     1       2.833   1.468  -0.743  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.119   0.356  -0.211  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.040  -0.435   0.245  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.680  -0.045   0.132  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.034   0.015   1.475  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.215   0.957   1.222  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.908   0.620  -0.057  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.568  -0.742  -0.598  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.101  -0.994  -0.724  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.140   0.024  -0.107  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.261  -1.350   0.683  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.633   0.960  -0.361  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.384  -1.004   1.743  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.638   0.432   2.247  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.878   1.012   2.094  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.758   1.969   1.096  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.013   0.624   0.126  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.733   1.349  -0.874  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.992  -0.774  -1.646  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.115  -1.533  -0.048  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.269  -0.864  -1.778  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.084  -2.045  -0.381  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
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 HMDB0255105 (N-Cyclohexylformamide)

O=CNC1CCCCC1
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INCHI for HMDB0255105 (N-Cyclohexylformamide)

InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FormamidocyclohexaneChEBI
N-CyclohexylformamidChEBI
N-FormylcyclohexylamineChEBI
N-ZyklohexylformamidChEBI
CYCLOHEXYLFORMAMIDEChEBI
Chemical FormulaC7H13NO
Average Molecular Weight127.1842
Monoisotopic Molecular Weight127.099714043
IUPAC NameN-cyclohexylformamide
Traditional Namecyclohexylformamide
CAS Registry NumberNot Available
SMILES
O=CNC1CCCCC1
InChI Identifier
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
InChI KeySWGXDLRCJNEEGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentSecondary carboxylic acid amides
Alternative Parents
Substituents
  • Secondary 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 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
logP1.23ALOGPS
logP0.94ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)0.093ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability14.44 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]+136.33530932474
DeepCCS[M-H]-134.00130932474
DeepCCS[M-2H]-169.84330932474
DeepCCS[M+Na]+145.00230932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-CyclohexylformamideO=CNC1CCCCC11903.8Standard polar33892256
N-CyclohexylformamideO=CNC1CCCCC11264.2Standard non polar33892256
N-CyclohexylformamideO=CNC1CCCCC11308.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Cyclohexylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1CCCCC11277.5Semi standard non polar33892256
N-Cyclohexylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1CCCCC11234.3Standard non polar33892256
N-Cyclohexylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1CCCCC11618.6Standard polar33892256
N-Cyclohexylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC11496.3Semi standard non polar33892256
N-Cyclohexylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC11451.6Standard non polar33892256
N-Cyclohexylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC11810.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized)splash10-002b-9800000000-c046d3ddb4e2264ab04b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized)splash10-004i-0900000000-14b5a72b8231892203af2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Cyclohexylformamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-473aeb8ccd8b2d2438a22017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Cyclohexylformamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Cyclohexylformamide 35V, Positive-QTOFsplash10-052b-9000000000-de50385cb76df3cc0ad32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Positive-QTOFsplash10-002b-9400000000-2dff636744d4b2fc5dab2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Positive-QTOFsplash10-0002-9200000000-f94f665a4fef4f47f1312017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Positive-QTOFsplash10-05u6-9000000000-703efb51c2cc530aab092017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Negative-QTOFsplash10-004i-6900000000-51ccab1e2b30dbf23d432017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Negative-QTOFsplash10-004m-9400000000-716beab79684ee54ee412017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Negative-QTOFsplash10-004l-9000000000-63df4cd798c0cc1745d72017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDDB03559
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11519
BioCyc IDN-CYCLOHEXYLFORMAMIDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13017
PDB IDNot Available
ChEBI ID17945
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 ]