MiMeDB: Showing metabocard for 2-Phenyl-1,3-propanediol monocarbamate (MMDBc0029979)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:49:13 UTC

Update Date

2024-04-30 19:43:52 UTC

Metabolite ID

MMDBc0029979

Metabolite Identification

Common Name

2-Phenyl-1,3-propanediol monocarbamate

Description

2-phenyl-1,3-propanediol monocarbamate is a member of the chemical class known as Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.

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>
MMDBc0029979

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₁₀H₁₃NO₃

Average Mass

195.2151

Monoisotopic Mass

195.089543287

IUPAC Name

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

Traditional Name

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

CAS Registry Number

25451-53-0

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5900000000-995f4eb6e2633b22bcd6	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-7930000000-8860ae14d9b0eb359605	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-1900000000-81c107fe4ce7a216b46b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-2900000000-7eb6ccb9e5825420460a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbl-8900000000-a30281ef0e6c4b25cf10	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9300000000-47a0ff21e4406bfd4b5c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-9e1f6a966217a8e230be	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-e6f43d7792d3bc0d17af	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Kidney
Liver

Tissue Locations

Kidney
Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192165	Alcohol dehydrogenase 4	Unknown	P08319	Homo sapiens
MMDBp0192400	Alcohol dehydrogenase class-3	Unknown	P11766	Homo sapiens
MMDBp0192402	Alcohol dehydrogenase 1B	Unknown	P00325	Homo sapiens
MMDBp0192403	Alcohol dehydrogenase class 4 mu/sigma chain	Unknown	P40394	Homo sapiens
MMDBp0192404	Alcohol dehydrogenase 1A	Unknown	P07327	Homo sapiens
MMDBp0192405	Alcohol dehydrogenase 6	Unknown	P28332	Homo sapiens
MMDBp0192406	Alcohol dehydrogenase 1C	Unknown	P00326	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0060351

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

References

Synthesis Reference

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 ]

Showing metabocard for 2-Phenyl-1,3-propanediol monocarbamate (MMDBc0029979)

MOL for #<Metabolite:0x00007f46e0d136d8>

3D MOL for #<Metabolite:0x00007f46e0d136d8>

3D SDF for #<Metabolite:0x00007f46e0d136d8>

3D-SDF for #<Metabolite:0x00007f46e0d136d8>

PDB for #<Metabolite:0x00007f46e0d136d8>

3D PDB for #<Metabolite:0x00007f46e0d136d8>

SMILES for #<Metabolite:0x00007f46e0d136d8>

INCHI for #<Metabolite:0x00007f46e0d136d8>

Structure for #<Metabolite:0x00007f46e0d136d8>

3D Structure for #<Metabolite:0x00007f46e0d136d8>