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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:13 UTC
Update Date2024-04-30 19:43:52 UTC
Metabolite IDMMDBc0029979
Metabolite Identification
Common Name2-Phenyl-1,3-propanediol monocarbamate
Description2-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91fea0fef0>

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
Download

3D MOL for #<Metabolite:0x00007f91fea0fef0>

HMDB0060351
     RDKit          3D
2-Phenyl-1,3-propanediol monocarbamate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.6869   -0.8547    1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.2256    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -2.3029   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -0.5888   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.4979    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.1532    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    1.7053   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.6488   -1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.3273    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    0.6778    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.0856    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.2586    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.6457   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.8761   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0496    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -3.0144   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.2826    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.1466    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    2.0558    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    0.8318   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    2.1281   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    2.3205   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    1.6031    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.2487    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -1.9018    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.5778   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.2460   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91fea0fef0>

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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91fea0fef0>

HMDB0060351
     RDKit          3D
2-Phenyl-1,3-propanediol monocarbamate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.6869   -0.8547    1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.2256    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -2.3029   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -0.5888   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.4979    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.1532    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    1.7053   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.6488   -1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.3273    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    0.6778    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.0856    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.2586    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.6457   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.8761   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0496    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -3.0144   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.2826    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.1466    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    2.0558    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    0.8318   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    2.1281   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    2.3205   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    1.6031    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.2487    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -1.9018    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.5778   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.2460   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
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PDB for #<Metabolite:0x00007f91fea0fef0>

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
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3D PDB for #<Metabolite:0x00007f91fea0fef0>

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
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SMILES for #<Metabolite:0x00007f91fea0fef0>

OCC(COC(O)=N)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f91fea0fef0>

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)
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Synonyms
ValueSource
2-Phenyl-1,3-propanediol monocarbamic acidGenerator
Molecular FormulaC10H13NO3
Average Mass195.2151
Monoisotopic Mass195.089543287
IUPAC Name3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
Traditional Name3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
CAS Registry Number25451-53-0
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 KeyJQVQIZWJBLGVRW-UHFFFAOYSA-N