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Showing metabocard for N,N'-dinitrosopiperazine (HMDB0041941)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:49:07 UTC
Update Date2023-02-21 17:29:04 UTC
HMDB IDHMDB0041941
Secondary Accession Numbers
  • HMDB41941
Metabolite Identification
Common NameN,N'-dinitrosopiperazine
DescriptionN,N'-dinitrosopiperazine, also known as carcinogen or DNPZ, belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. Based on a literature review very few articles have been published on N,N'-dinitrosopiperazine.
Structure
Data?1677000544
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041941 (N,N'-dinitrosopiperazine)


  Mrv0541 09131211492D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0041941 (N,N'-dinitrosopiperazine)

HMDB0041941
     RDKit          3D
N,N'-dinitrosopiperazine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.3574    3.2027    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.6434   -0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    1.2629   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.7393   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.2866    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.2601    0.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.5702    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -3.1106   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.8659    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.3680   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.5239   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.1529   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -0.7262    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    0.2771    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.6842    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.5701    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.0341   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.8694    0.2515 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  2  0
  6  9  1  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0041941 (N,N'-dinitrosopiperazine)


  Mrv0541 09131211492D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041941

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN1CCN(CC1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2

> <INCHI_KEY>
WNSYEWGYAFFSSQ-UHFFFAOYSA-N

> <FORMULA>
C4H8N4O2

> <MOLECULAR_WEIGHT>
144.1319

> <EXACT_MASS>
144.06472552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.806764242426718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dinitrosopiperazine

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.265822242

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5105664323795454

> <JCHEM_POLAR_SURFACE_AREA>
65.34

> <JCHEM_REFRACTIVITY>
36.163000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N'-dinitrosopiperazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041941 (N,N'-dinitrosopiperazine)

HMDB0041941
     RDKit          3D
N,N'-dinitrosopiperazine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.3574    3.2027    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.6434   -0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    1.2629   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.7393   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.2866    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.2601    0.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.5702    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -3.1106   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.8659    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.3680   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.5239   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.1529   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -0.7262    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    0.2771    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.6842    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.5701    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.0341   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.8694    0.2515 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  2  0
  6  9  1  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0041941 (N,N'-dinitrosopiperazine)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    3    5                                                  
CONECT    8    2    4    6                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0041941 (N,N'-dinitrosopiperazine)

COMPND    HMDB0041941
HETATM    1  O1  UNL     1      -1.357   3.203   0.236  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.314   2.643  -0.143  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.199   1.263  -0.327  1.00  0.00           N  
HETATM    4  C1  UNL     1       1.126   0.739  -0.608  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.417  -0.287   0.480  1.00  0.00           C  
HETATM    6  N3  UNL     1       0.370  -1.260   0.386  1.00  0.00           N  
HETATM    7  N4  UNL     1       0.680  -2.570   0.091  1.00  0.00           N  
HETATM    8  O2  UNL     1       0.488  -3.111  -1.014  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.987  -0.866   0.599  1.00  0.00           C  
HETATM   10  C4  UNL     1      -1.316   0.368  -0.251  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.889   1.524  -0.661  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.048   0.153  -1.570  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.427  -0.726   0.364  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.326   0.277   1.453  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.699  -1.684   0.334  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.099  -0.570   1.662  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.630   0.034  -1.284  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.170   0.869   0.252  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7    9
CONECT    7    8    8
CONECT    9   10   15   16
CONECT   10   17   18
END
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SMILES for HMDB0041941 (N,N'-dinitrosopiperazine)

O=NN1CCN(CC1)N=O
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INCHI for HMDB0041941 (N,N'-dinitrosopiperazine)

InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NN'-DinitrosopiperazineHMDB
1,4-Dinitroso-piperazineHMDB
1,4-DinitrosopiperazineHMDB
1,4-Dinitrosopiperazine (acd/name 4.0)HMDB
CarcinogenHMDB
DinitrosopiperazinHMDB
DinitrosopiperazineHMDB
DNPZHMDB
N-DinitrosopiperazineHMDB
USAF do-36HMDB
N,N'-dinitrosopiperazine, 14C-labeledHMDB
N,N'-dinitrosopiperazineMeSH
Chemical FormulaC4H8N4O2
Average Molecular Weight144.1319
Monoisotopic Molecular Weight144.06472552
IUPAC Name1,4-dinitrosopiperazine
Traditional NameN,N'-dinitrosopiperazine
CAS Registry Number140-79-4
SMILES
O=NN1CCN(CC1)N=O
InChI Identifier
InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2
InChI KeyWNSYEWGYAFFSSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazines
Alternative Parents
Substituents
  • Piperazine
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.85Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.5 g/LALOGPS
logP-0.67ALOGPS
logP-0.27ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)3.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.34 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.16 m³·mol⁻¹ChemAxon
Polarizability12.81 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
DarkChem[M+H]+128.931661259
DarkChem[M-H]-125.21331661259
DeepCCS[M+H]+128.40730932474
DeepCCS[M-H]-125.97630932474
DeepCCS[M-2H]-162.39130932474
DeepCCS[M+Na]+137.27230932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N'-dinitrosopiperazineO=NN1CCN(CC1)N=O2144.0Standard polar33892256
N,N'-dinitrosopiperazineO=NN1CCN(CC1)N=O1361.0Standard non polar33892256
N,N'-dinitrosopiperazineO=NN1CCN(CC1)N=O1436.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N'-dinitrosopiperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-9400000000-9a759089c8cdcaabfc6e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N'-dinitrosopiperazine 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 - N,N'-dinitrosopiperazine 10V, Positive-QTOFsplash10-0002-1900000000-969ab1bfa17645119ddb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 20V, Positive-QTOFsplash10-01p2-5900000000-11f7d76fe7f1ccc51a912016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 40V, Positive-QTOFsplash10-0ab9-9000000000-a10a99d5567cb3b796942016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 10V, Negative-QTOFsplash10-0006-1900000000-5a6102cb99004044afe62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 20V, Negative-QTOFsplash10-004l-3900000000-18df2545e43032014b532016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 40V, Negative-QTOFsplash10-0a4i-9300000000-e8a77f4e77252a00dd2d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 10V, Positive-QTOFsplash10-0002-0900000000-d527e057011a54caef712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 20V, Positive-QTOFsplash10-0002-2900000000-15ff70293beab194947f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 40V, Positive-QTOFsplash10-00e9-9000000000-9245437a4efe600822ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 10V, Negative-QTOFsplash10-0007-7900000000-b9a4d31f61a5f1879c462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 20V, Negative-QTOFsplash10-0002-9300000000-cb16f2d7211721687ef92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N'-dinitrosopiperazine 40V, Negative-QTOFsplash10-0007-9000000000-0db47d55515fdd7d83ab2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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+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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID8488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8819
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 ReferencesNot Available