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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:55:43 UTC

Update Date

2023-02-21 17:29:54 UTC

HMDB ID

HMDB0060351

Secondary Accession Numbers

HMDB60351

Metabolite Identification

Common Name

2-Phenyl-1,3-propanediol monocarbamate

Description

2-Phenyl-1,3-propanediol monocarbamate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenyl-1,3-propanediol monocarbamate is a strong basic compound (based on its pKa). 2-Phenyl-1,3-propanediol monocarbamate exists in all living organisms, ranging from bacteria to humans. 2-phenyl-1,3-propanediol monocarbamate can be converted into 3-carbamoyl-2-phenylpropionaldehyde through the action of the enzyme alcohol dehydrogenase 1A. In humans, 2-phenyl-1,3-propanediol monocarbamate is involved in felbamate metabolism pathway. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. However, an increased risk of potentially fatal aplastic anemia and/or liver failure limit the drugs usage to severe refractory epilepsy. Felbamate (marketed under the brand name Felbatol by MedPointe) is an anti-epileptic drug used in the treatment of epilepsy. 2-Phenyl-1,3-propanediol monocarbamate is a metabolite of felbamate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Structure #1
  Mrv0541 02241206572D          

 14 14  0  0  0  0            999 V2000
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    0.0000 C   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
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060351

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(COC(O)=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)

> <INCHI_KEY>
JQVQIZWJBLGVRW-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.2151

> <EXACT_MASS>
195.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.238063162323563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.3585255273333332

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.311947623650138

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.361005766609567

> <JCHEM_PKA_STRONGEST_BASIC>
4.716304568750331

> <JCHEM_POLAR_SURFACE_AREA>
73.54

> <JCHEM_REFRACTIVITY>
62.964099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.540  -0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   0.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   3.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770   3.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.390   5.954   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.390   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.080   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   12                                                       
CONECT    7    9   14                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    7    8                                                  
CONECT   10   11   13   14                                                  
CONECT   11   10                                                            
CONECT   12    6                                                            
CONECT   13   10                                                            
CONECT   14    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0060351
HETATM    1  N1  UNL     1      -3.687  -0.855   1.094  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.998  -1.226   0.062  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.511  -2.303  -0.649  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.818  -0.589  -0.314  1.00  0.00           O  
HETATM    5  C2  UNL     1      -1.410   0.498   0.457  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.152   1.153   0.032  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.215   1.705  -1.379  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.201   2.649  -1.527  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.058   0.327   0.230  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.090   0.678   1.083  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.211  -0.086   1.267  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.359  -1.259   0.596  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.353  -1.646  -0.265  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.213  -0.876  -0.457  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.321  -0.050   1.641  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.972  -3.014  -1.088  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.212   1.283   0.484  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.285   0.147   1.501  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.021   2.056   0.697  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.391   0.832  -2.062  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.759   2.128  -1.700  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.995   2.321  -2.037  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.016   1.603   1.638  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.993   0.249   1.958  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.221  -1.902   0.701  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.448  -2.578  -0.812  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.469  -1.246  -1.148  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    9   19
CONECT    7    8   20   21
CONECT    8   22
CONECT    9   10   10   14
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenyl-1,3-propanediol monocarbamic acid	Generator

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.2151

Monoisotopic Molecular Weight

195.089543287

IUPAC Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

Traditional Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

CAS Registry Number

Not Available

SMILES

OCC(COC(O)=N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)

InChI Key

JQVQIZWJBLGVRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:80585 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0060351)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060351)

Organ

Liver (HMDB: HMDB0060351)
Kidney (HMDB: HMDB0060351)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060351)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Felbamate Metabolism Pathway (PathBank: SMP0000633)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	0.27	ALOGPS
logP	1.36	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.36	ChemAxon
pKa (Strongest Basic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.96 m³·mol⁻¹	ChemAxon
Polarizability	20.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.833	31661259
DarkChem	[M-H]-	141.002	31661259
DeepCCS	[M+H]+	146.235	30932474
DeepCCS	[M-H]-	143.187	30932474
DeepCCS	[M-2H]-	179.83	30932474
DeepCCS	[M+Na]+	155.369	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1,3-propanediol monocarbamate	OCC(COC(O)=N)C1=CC=CC=C1	3140.2	Standard polar	33892256
2-Phenyl-1,3-propanediol monocarbamate	OCC(COC(O)=N)C1=CC=CC=C1	1837.0	Standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate	OCC(COC(O)=N)C1=CC=CC=C1	1844.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1,3-propanediol monocarbamate,1TMS,isomer #1	C[Si](C)(C)OCC(COC(=N)O)C1=CC=CC=C1	1880.6	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,1TMS,isomer #2	C[Si](C)(C)OC(=N)OCC(CO)C1=CC=CC=C1	1869.9	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,1TMS,isomer #3	C[Si](C)(C)N=C(O)OCC(CO)C1=CC=CC=C1	1892.3	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TMS,isomer #1	C[Si](C)(C)OCC(COC(=N)O[Si](C)(C)C)C1=CC=CC=C1	1870.7	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TMS,isomer #2	C[Si](C)(C)N=C(O)OCC(CO[Si](C)(C)C)C1=CC=CC=C1	1908.3	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TMS,isomer #3	C[Si](C)(C)N=C(OCC(CO)C1=CC=CC=C1)O[Si](C)(C)C	1798.4	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TMS,isomer #1	C[Si](C)(C)N=C(OCC(CO[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C	1810.8	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TMS,isomer #1	C[Si](C)(C)N=C(OCC(CO[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C	1872.3	Standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TMS,isomer #1	C[Si](C)(C)N=C(OCC(CO[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C	2198.2	Standard polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=N)O)C1=CC=CC=C1	2110.5	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)OCC(CO)C1=CC=CC=C1	2094.8	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)OCC(CO)C1=CC=CC=C1	2136.4	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=N)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2337.1	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(O)OCC(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2348.9	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(OCC(CO)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2285.2	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(OCC(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2494.3	Semi standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(OCC(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2410.0	Standard non polar	33892256
2-Phenyl-1,3-propanediol monocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(OCC(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2526.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5900000000-995f4eb6e2633b22bcd6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-7930000000-8860ae14d9b0eb359605	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 10V, Positive-QTOF	splash10-004j-1900000000-81c107fe4ce7a216b46b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 20V, Positive-QTOF	splash10-002r-2900000000-7eb6ccb9e5825420460a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 40V, Positive-QTOF	splash10-0fbl-8900000000-a30281ef0e6c4b25cf10	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 10V, Negative-QTOF	splash10-0006-9300000000-47a0ff21e4406bfd4b5c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 20V, Negative-QTOF	splash10-0006-9100000000-9e1f6a966217a8e230be	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-propanediol monocarbamate 40V, Negative-QTOF	splash10-0006-9200000000-e6f43d7792d3bc0d17af	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Felbamate Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16586

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

213060

PDB ID

Not Available

ChEBI ID

80585

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Alcohol dehydrogenase 4

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH4
Uniprot ID:: P08319
Molecular weight:: 40221.335

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

2. Alcohol dehydrogenase class-3

General function:: Involved in zinc ion binding
Specific function:: Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name:: ADH5
Uniprot ID:: P11766
Molecular weight:: 39723.945

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

3. Alcohol dehydrogenase 1B

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH1B
Uniprot ID:: P00325
Molecular weight:: 39835.17

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

4. Alcohol dehydrogenase class 4 mu/sigma chain

General function:: Involved in zinc ion binding
Specific function:: Could function in retinol oxidation for the synthesis of retinoic acid, a hormone important for cellular differentiation. Medium-chain (octanol) and aromatic (m-nitrobenzaldehyde) compounds are the best substrates. Ethanol is not a good substrate but at the high ethanol concentrations reached in the digestive tract, it plays a role in the ethanol oxidation and contributes to the first pass ethanol metabolism.
Gene Name:: ADH7
Uniprot ID:: P40394
Molecular weight:: 41480.985

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

5. Alcohol dehydrogenase 1A

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH1A
Uniprot ID:: P07327
Molecular weight:: 39858.37

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

6. Alcohol dehydrogenase 6

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH6
Uniprot ID:: P28332
Molecular weight:: 39072.275

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Enzyme Details

7. Alcohol dehydrogenase 1C

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH1C
Uniprot ID:: P00326
Molecular weight:: 39867.27

Reactions

2-Phenyl-1,3-propanediol monocarbamate + NAD → 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen Ion	details

Showing metabocard for 2-Phenyl-1,3-propanediol monocarbamate (HMDB0060351)

MOL for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

3D MOL for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

3D SDF for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

3D-SDF for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

PDB for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

3D PDB for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

SMILES for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

INCHI for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

Structure for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

3D Structure for HMDB0060351 (2-Phenyl-1,3-propanediol monocarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

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