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Showing metabocard for Epsilon-caprolactam (HMDB0062769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:13:33 UTC
Update Date2023-02-21 17:31:09 UTC
HMDB IDHMDB0062769
Secondary Accession Numbers
  • HMDB62769
Metabolite Identification
Common NameEpsilon-caprolactam
DescriptionEpsilon-caprolactam, also known as Caprolactam or Aminocaproic lactam, is classified as a member of the Caprolactams. Caprolactams are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. Epsilon-caprolactam is considered to be soluble (in water) and relatively neutral. Epsilon-caprolactam is an amine, bitter, and spicy tasting compound found in Sunflowers
Structure
Data?1677000669
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062769 (Epsilon-caprolactam)


  Mrv1652305271900112D          

  8  8  0  0  0  0            999 V2000
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  2  8  1  0  0  0  0
M  END
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3D MOL for HMDB0062769 (Epsilon-caprolactam)

HMDB0062769
     RDKit          3D
Epsilon-caprolactam
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.1535    2.3201    1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    1.4321    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.4960   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.9091   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.9927    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.8926    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.3956   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4034    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.6333   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.7033   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.4121   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -1.4986    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -2.0112    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.2753    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.8309    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -1.7783   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2831   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7197   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    2.2144    0.4633 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  2  1  0
  3  9  1  0
  3 10  1  0
  4 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
M  END
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3D SDF for HMDB0062769 (Epsilon-caprolactam)


  Mrv1652305271900112D          

  8  8  0  0  0  0            999 V2000
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062769

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

> <INCHI_KEY>
JBKVHLHDHHXQEQ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.1576

> <EXACT_MASS>
113.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.473880777432797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azepan-2-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.3095280316666668

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.991654924595863

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4357063316997118

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
31.459899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprolactam

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062769 (Epsilon-caprolactam)

HMDB0062769
     RDKit          3D
Epsilon-caprolactam
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.1535    2.3201    1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    1.4321    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.4960   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.9091   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.9927    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.8926    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.3956   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4034    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.6333   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.7033   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.4121   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -1.4986    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -2.0112    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.2753    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.8309    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -1.7783   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2831   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7197   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    2.2144    0.4633 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  2  1  0
  3  9  1  0
  3 10  1  0
  4 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
M  END
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PDB for HMDB0062769 (Epsilon-caprolactam)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.986   1.877   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0062769 (Epsilon-caprolactam)

COMPND    HMDB0062769
HETATM    1  O1  UNL     1      -1.154   2.320   1.032  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.689   1.432   0.255  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.673   0.496  -0.373  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.147  -0.909  -0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.009  -0.993   0.767  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.348  -0.893   0.111  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.506   0.396  -0.663  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.714   1.403   0.049  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.689   0.633  -0.002  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.624   0.703  -1.471  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.902  -1.412  -1.135  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.001  -1.499   0.253  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.042  -2.011   1.245  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.103  -0.275   1.598  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.092  -0.831   0.958  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.591  -1.778  -0.481  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.990   0.283  -1.658  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.540   0.720  -0.760  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.251   2.214   0.463  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8   19
END
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SMILES for HMDB0062769 (Epsilon-caprolactam)

O=C1CCCCCN1
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INCHI for HMDB0062769 (Epsilon-caprolactam)

InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-KetohexamethyleneimineChEBI
2-OxohexamethylenimineChEBI
6-CaprolactamChEBI
Aminocaproic lactamChEBI
CaprolactamChEBI
Hexahydro-2H-azepin-2-oneChEBI
KaprolaktamChEBI
Hexahydro 2H azepin 2 oneMeSH
Lactam, aminocaproicMeSH
Chemical FormulaC6H11NO
Average Molecular Weight113.1576
Monoisotopic Molecular Weight113.084063979
IUPAC Nameazepan-2-one
Traditional Namecaprolactam
CAS Registry Number105-60-2
SMILES
O=C1CCCCCN1
InChI Identifier
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChI KeyJBKVHLHDHHXQEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassCaprolactams
Direct ParentCaprolactams
Alternative Parents
Substituents
  • Caprolactam
  • Azepane
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility156 g/lALOGPS
LogP-0.08ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.08ALOGPS
logP0.31ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.46 m³·mol⁻¹ChemAxon
Polarizability12.47 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
DarkChem[M+H]+123.07831661259
DarkChem[M-H]-116.40931661259
DeepCCS[M+H]+126.86730932474
DeepCCS[M-H]-124.26330932474
DeepCCS[M-2H]-160.42630932474
DeepCCS[M+Na]+135.28130932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+127.132859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Epsilon-caprolactamO=C1CCCCCN12084.1Standard polar33892256
Epsilon-caprolactamO=C1CCCCCN11230.0Standard non polar33892256
Epsilon-caprolactamO=C1CCCCCN11249.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Epsilon-caprolactam,1TMS,isomer #1C[Si](C)(C)N1CCCCCC1=O1224.1Semi standard non polar33892256
Epsilon-caprolactam,1TMS,isomer #1C[Si](C)(C)N1CCCCCC1=O1239.8Standard non polar33892256
Epsilon-caprolactam,1TMS,isomer #1C[Si](C)(C)N1CCCCCC1=O1771.9Standard polar33892256
Epsilon-caprolactam,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCCC1=O1483.0Semi standard non polar33892256
Epsilon-caprolactam,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCCC1=O1503.8Standard non polar33892256
Epsilon-caprolactam,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCCC1=O1978.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Epsilon-caprolactam EI-B (Non-derivatized)splash10-0bt9-9200000000-0d6a682cae74fe53b7aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Epsilon-caprolactam GC-EI-TOF (Non-derivatized)splash10-00di-2900000000-4730d2250020d7d304f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Epsilon-caprolactam EI-B (Non-derivatized)splash10-0bt9-9200000000-0d6a682cae74fe53b7aa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Epsilon-caprolactam GC-EI-TOF (Non-derivatized)splash10-00di-2900000000-4730d2250020d7d304f52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epsilon-caprolactam GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-3b9e8e693efae76c21ce2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epsilon-caprolactam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epsilon-caprolactam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-053u-9100000000-2d9059914505fc6524762014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 10V, Positive-QTOFsplash10-03di-2900000000-6c04be24bf66efac0e432016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 20V, Positive-QTOFsplash10-03di-7900000000-58735f4c6778ab4cabef2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 40V, Positive-QTOFsplash10-0a4i-9000000000-9a1f4e5049dfe1ca424a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 10V, Negative-QTOFsplash10-03di-1900000000-569b06e2f2b66a34120c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 20V, Negative-QTOFsplash10-03di-6900000000-bb17447adbc5fe91e7672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 40V, Negative-QTOFsplash10-0006-9000000000-ebcbd48044e8ad6be3332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 10V, Negative-QTOFsplash10-03di-0900000000-7ca3d0aa73039ede6ec32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 20V, Negative-QTOFsplash10-03di-5900000000-c745f90858c739aabdf92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 40V, Negative-QTOFsplash10-0006-9100000000-41302a19adfdf93d57102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 10V, Positive-QTOFsplash10-03di-1900000000-65f6e161437cff6243f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 20V, Positive-QTOFsplash10-03di-9500000000-c8b713877673d938ca672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epsilon-caprolactam 40V, Positive-QTOFsplash10-052f-9000000000-9585d6a51197032889c32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009075
KNApSAcK IDC00000318
Chemspider ID7480
KEGG Compound IDC06593
BioCyc IDCPD-883
BiGG IDNot Available
Wikipedia LinkCaprolactam
METLIN IDNot Available
PubChem Compound7768
PDB IDICC
ChEBI ID28579
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 ReferencesNot Available