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Showing metabocard for N-Nitroethylenediamine (HMDB0031226)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:43 UTC
Update Date2023-02-21 17:20:07 UTC
HMDB IDHMDB0031226
Secondary Accession Numbers
  • HMDB31226
Metabolite Identification
Common NameN-Nitroethylenediamine
DescriptionN-Nitroethylenediamine, also known as N-nitro-1,2-ethanediamine, belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group). Based on a literature review very few articles have been published on N-Nitroethylenediamine.
Structure
Data?1677000007
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031226 (N-Nitroethylenediamine)


  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for HMDB0031226 (N-Nitroethylenediamine)

HMDB0031226
     RDKit          3D
N-Nitroethylenediamine
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.6341   -0.7908   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    0.1840   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.9671    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.1094    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.6872    0.2620 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0664   -0.5101    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.6441   -0.6407 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4247   -1.0389   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -0.5328    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.2641   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.8736   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.6593   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    1.5964    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.0781    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
M  CHG  2   5   1   7  -1
M  END
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3D SDF for HMDB0031226 (N-Nitroethylenediamine)


  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031226

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCNN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2

> <INCHI_KEY>
ITPVQLRLLYSOCJ-UHFFFAOYSA-N

> <FORMULA>
C2H7N3O2

> <MOLECULAR_WEIGHT>
105.0959

> <EXACT_MASS>
105.053826483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.267860517972844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)(nitro)amine

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.1197699263333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86569030723512

> <JCHEM_PKA_STRONGEST_BASIC>
9.106712545639983

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
24.8549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)(nitro)amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031226 (N-Nitroethylenediamine)

HMDB0031226
     RDKit          3D
N-Nitroethylenediamine
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.6341   -0.7908   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    0.1840   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.9671    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.1094    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.6872    0.2620 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0664   -0.5101    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.6441   -0.6407 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4247   -1.0389   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -0.5328    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.2641   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.8736   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.6593   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    1.5964    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.0781    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
M  CHG  2   5   1   7  -1
M  END
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PDB for HMDB0031226 (N-Nitroethylenediamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031226 (N-Nitroethylenediamine)

COMPND    HMDB0031226
HETATM    1  N1  UNL     1      -1.634  -0.791  -0.260  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.797   0.184  -0.902  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.037   0.967   0.092  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.908   0.109   0.855  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.880  -0.687   0.262  1.00  0.00           N1+
HETATM    6  O1  UNL     1       3.066  -0.510   0.568  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.515  -1.644  -0.641  1.00  0.00           O1-
HETATM    8  H1  UNL     1      -2.425  -1.039  -0.879  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.935  -0.533   0.686  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.092  -0.264  -1.628  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.461   0.874  -1.461  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.688   1.659  -0.495  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.563   1.596   0.762  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.812   0.078   1.892  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14
CONECT    5    6    6    7
END
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SMILES for HMDB0031226 (N-Nitroethylenediamine)

NCCNN(=O)=O
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INCHI for HMDB0031226 (N-Nitroethylenediamine)

InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Nitro-1,2-ethanediamineHMDB
N-NitroethylenediamineMeSH
Chemical FormulaC2H7N3O2
Average Molecular Weight105.0959
Monoisotopic Molecular Weight105.053826483
IUPAC Name(2-aminoethyl)(nitro)amine
Traditional Name(2-aminoethyl)(nitro)amine
CAS Registry Number58130-90-8
SMILES
NCCNN(=O)=O
InChI Identifier
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2
InChI KeyITPVQLRLLYSOCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitramines
Alternative Parents
Substituents
  • Nitramine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility24.1 g/LALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.85 m³·mol⁻¹ChemAxon
Polarizability9.27 ųChemAxon
Number of Rings0ChemAxon
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]+119.65731661259
DarkChem[M-H]-114.03131661259
DeepCCS[M+H]+127.85230932474
DeepCCS[M-H]-125.05530932474
DeepCCS[M-2H]-161.42530932474
DeepCCS[M+Na]+135.90330932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-131.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-NitroethylenediamineNCCNN(=O)=O2125.8Standard polar33892256
N-NitroethylenediamineNCCNN(=O)=O1228.5Standard non polar33892256
N-NitroethylenediamineNCCNN(=O)=O1145.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Nitroethylenediamine,1TMS,isomer #1C[Si](C)(C)NCCN[N+](=O)[O-]1393.3Semi standard non polar33892256
N-Nitroethylenediamine,1TMS,isomer #1C[Si](C)(C)NCCN[N+](=O)[O-]1235.7Standard non polar33892256
N-Nitroethylenediamine,1TMS,isomer #2C[Si](C)(C)N(CCN)[N+](=O)[O-]1274.4Semi standard non polar33892256
N-Nitroethylenediamine,1TMS,isomer #2C[Si](C)(C)N(CCN)[N+](=O)[O-]1287.6Standard non polar33892256
N-Nitroethylenediamine,2TMS,isomer #1C[Si](C)(C)N(CCN[N+](=O)[O-])[Si](C)(C)C1545.8Semi standard non polar33892256
N-Nitroethylenediamine,2TMS,isomer #1C[Si](C)(C)N(CCN[N+](=O)[O-])[Si](C)(C)C1461.2Standard non polar33892256
N-Nitroethylenediamine,2TMS,isomer #2C[Si](C)(C)NCCN([N+](=O)[O-])[Si](C)(C)C1394.5Semi standard non polar33892256
N-Nitroethylenediamine,2TMS,isomer #2C[Si](C)(C)NCCN([N+](=O)[O-])[Si](C)(C)C1469.6Standard non polar33892256
N-Nitroethylenediamine,3TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]1572.7Semi standard non polar33892256
N-Nitroethylenediamine,3TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]1627.4Standard non polar33892256
N-Nitroethylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN[N+](=O)[O-]1608.1Semi standard non polar33892256
N-Nitroethylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN[N+](=O)[O-]1476.3Standard non polar33892256
N-Nitroethylenediamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)[N+](=O)[O-]1486.8Semi standard non polar33892256
N-Nitroethylenediamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)[N+](=O)[O-]1479.9Standard non polar33892256
N-Nitroethylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN[N+](=O)[O-])[Si](C)(C)C(C)(C)C1937.0Semi standard non polar33892256
N-Nitroethylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN[N+](=O)[O-])[Si](C)(C)C(C)(C)C1857.4Standard non polar33892256
N-Nitroethylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN([N+](=O)[O-])[Si](C)(C)C(C)(C)C1855.6Semi standard non polar33892256
N-Nitroethylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN([N+](=O)[O-])[Si](C)(C)C(C)(C)C1859.5Standard non polar33892256
N-Nitroethylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]2179.9Semi standard non polar33892256
N-Nitroethylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]2211.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroethylenediamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c9559fc4981e61a469e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroethylenediamine 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-Nitroethylenediamine 10V, Positive-QTOFsplash10-052f-9300000000-4b64c54294812736428b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 20V, Positive-QTOFsplash10-0006-9000000000-a229b470902845631e732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 40V, Positive-QTOFsplash10-0006-9000000000-03fd99f805207de602362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 10V, Negative-QTOFsplash10-0pb9-9300000000-b3afaaf3d4a8649a29f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 20V, Negative-QTOFsplash10-000i-9000000000-813080b464d5ad4471542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 40V, Negative-QTOFsplash10-0006-9000000000-bf5adc03997adeb498a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 10V, Negative-QTOFsplash10-0udi-0900000000-ca58bf6d81aee71f13692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 20V, Negative-QTOFsplash10-0udj-9700000000-f926e21c4cfe24660e682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 40V, Negative-QTOFsplash10-0002-9000000000-7ab52e01b3d235f7d4e82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 10V, Positive-QTOFsplash10-0a4i-3900000000-c2f7a5862480cdc999ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 20V, Positive-QTOFsplash10-000i-9000000000-a94624b37d23cdaf99682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroethylenediamine 40V, Positive-QTOFsplash10-0006-9000000000-cc4af6faa4e7bc5ece962021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003250
KNApSAcK IDNot Available
Chemspider ID168381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194053
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .