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Showing metabocard for N-Acetyl-2,3-dihydro-1H-pyrrole (HMDB0031163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:22 UTC
Update Date2023-02-21 17:19:56 UTC
HMDB IDHMDB0031163
Secondary Accession Numbers
  • HMDB31163
Metabolite Identification
Common NameN-Acetyl-2,3-dihydro-1H-pyrrole
DescriptionN-Acetyl-2,3-dihydro-1H-pyrrole belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on N-Acetyl-2,3-dihydro-1H-pyrrole.
Structure
Data?1676999996
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)


  Mrv0541 05061305462D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

HMDB0031163
     RDKit          3D
N-Acetyl-2,3-dihydro-1H-pyrrole
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4670   -0.4544    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.6590   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.8586   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3912   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.3321   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.8278    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.5417    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.9012   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.2713   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.5604    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.4130   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    2.3309   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.3368    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.2362    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.5334    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.7045    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.1204   -1.3023 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)


  Mrv0541 05061305462D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031163

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3

> <INCHI_KEY>
CMFWLOPIOWBYCM-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.1418

> <EXACT_MASS>
111.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.929799599672897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,3-dihydro-1H-pyrrol-1-yl)ethan-1-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.1651596850000001

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8706149937385

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.8934

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dihydropyrrol-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

HMDB0031163
     RDKit          3D
N-Acetyl-2,3-dihydro-1H-pyrrole
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4670   -0.4544    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.6590   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.8586   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3912   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.3321   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.8278    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.5417    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.9012   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.2713   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.5604    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.4130   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    2.3309   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.3368    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.2362    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.5334    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.7045    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.1204   -1.3023 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    1    7    8                                                  
CONECT    7    4    5    6                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

COMPND    HMDB0031163
HETATM    1  C1  UNL     1       2.467  -0.454   0.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.511   0.659  -0.063  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.888   1.859  -0.065  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.129   0.391  -0.221  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.927   1.332  -0.388  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.070   0.828   0.035  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.801  -0.542   0.527  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.556  -0.901  -0.253  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.309  -0.271  -0.619  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.839  -0.560   1.126  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.003  -1.413  -0.190  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.753   2.331  -0.818  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.026   1.337   0.018  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.638  -1.236   0.323  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.517  -0.533   1.602  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.020  -1.704   0.189  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.880  -1.120  -1.302  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    8
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8   14   15
CONECT    8   16   17
END
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SMILES for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

CC(=O)N1CCC=C1
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INCHI for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H9NO
Average Molecular Weight111.1418
Monoisotopic Molecular Weight111.068413915
IUPAC Name1-(2,3-dihydro-1H-pyrrol-1-yl)ethan-1-one
Traditional Name1-(2,3-dihydropyrrol-1-yl)ethanone
CAS Registry Number23105-58-0
SMILES
CC(=O)N1CCC=C1
InChI Identifier
InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3
InChI KeyCMFWLOPIOWBYCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Acetamide
  • Tertiary carboxylic acid amide
  • Pyrroline
  • 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 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 Solubility77220 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility473 g/LALOGPS
logP-0.11ALOGPS
logP-0.17ChemAxon
logS0.63ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.89 m³·mol⁻¹ChemAxon
Polarizability11.93 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]+123.35631661259
DarkChem[M-H]-116.3431661259
DeepCCS[M+H]+122.80330932474
DeepCCS[M-H]-120.14930932474
DeepCCS[M-2H]-156.51530932474
DeepCCS[M+Na]+131.43330932474
AllCCS[M+H]+122.332859911
AllCCS[M+H-H2O]+117.532859911
AllCCS[M+NH4]+126.932859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-124.432859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-2,3-dihydro-1H-pyrroleCC(=O)N1CCC=C11596.2Standard polar33892256
N-Acetyl-2,3-dihydro-1H-pyrroleCC(=O)N1CCC=C11025.8Standard non polar33892256
N-Acetyl-2,3-dihydro-1H-pyrroleCC(=O)N1CCC=C11117.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9000000000-8333303dfcaa524124fc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 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-Acetyl-2,3-dihydro-1H-pyrrole 10V, Positive-QTOFsplash10-03di-3900000000-c830138c33d5b9eab2262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Positive-QTOFsplash10-03k9-9600000000-6d7809cfba8b748bb9522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Positive-QTOFsplash10-0006-9000000000-3ce754b7995cdb46373f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Negative-QTOFsplash10-03di-2900000000-e05289f2e765faa815422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Negative-QTOFsplash10-02t9-9500000000-6277803f22d4296ee4a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Negative-QTOFsplash10-014i-9000000000-3e4ddf4303ae672238752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Positive-QTOFsplash10-03di-5900000000-d7ee75aab799e0d1f0222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Positive-QTOFsplash10-01b9-9100000000-220340f14da80178887f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Positive-QTOFsplash10-0gbc-9000000000-0925f940671786451f2f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Negative-QTOFsplash10-03di-1900000000-b6c234c5c8153bb8dd4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Negative-QTOFsplash10-02t9-9300000000-eda3bea51f76e65df7472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Negative-QTOFsplash10-014l-9000000000-9312898517bd326a42522021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003178
KNApSAcK IDNot Available
Chemspider ID9084779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10909522
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1825141
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.. .