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Showing metabocard for styrene glycol (1-phenyl 1,2-ethanediol) (HMDB0303891)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:25:44 UTC
Update Date2021-09-24 05:25:44 UTC
HMDB IDHMDB0303891
Secondary Accession NumbersNone
Metabolite Identification
Common Namestyrene glycol (1-phenyl 1,2-ethanediol)
Description(1S)-1-phenylethane-1,2-diol 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. Based on a literature review very few articles have been published on (1S)-1-phenylethane-1,2-diol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))


  Mrv1533007151515382D          

 11 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  1  0  0  0
M  END
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3D MOL for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

HMDB0303891
     RDKit          3D
styrene glycol (1-phenyl 1,2-ethanediol)
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2801    0.3509    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.3406   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.6238   -0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5223   -1.9214   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.2308   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    0.4081   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.8001   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    0.5550    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.0852    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.4714    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.4460    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.3715   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1399   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.6315   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -2.0123    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6328   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.3048   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.8613    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.2722    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.9623    1.6743 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))


  Mrv1533007151515382D          

 11 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303891

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1

> <INCHI_KEY>
PWMWNFMRSKOCEY-MRVPVSSYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.563956409928275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-phenylethane-1,2-diol

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5755611066666666

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.56843887172112

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.654592175950572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980707350714738

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-phenylethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

HMDB0303891
     RDKit          3D
styrene glycol (1-phenyl 1,2-ethanediol)
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2801    0.3509    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.3406   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.6238   -0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5223   -1.9214   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.2308   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    0.4081   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.8001   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    0.5550    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.0852    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.4714    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.4460    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.3715   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1399   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.6315   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -2.0123    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6328   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.3048   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.8613    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.2722    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.9623    1.6743 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7   10   11                                             
CONECT    9    6                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

COMPND    HMDB0303891
HETATM    1  O1  UNL     1       2.280   0.351   1.271  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.262   0.341  -0.106  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.243  -0.624  -0.666  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.522  -1.921  -0.242  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.143  -0.231  -0.318  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.918   0.408  -1.257  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.221   0.800  -0.990  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.780   0.555   0.245  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.009  -0.085   1.193  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.707  -0.471   0.911  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.161   0.446   1.675  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.979   1.371  -0.434  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.250   0.140  -0.521  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.340  -0.631  -1.770  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.489  -2.012   0.743  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.535   0.633  -2.257  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.796   1.305  -1.770  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.803   0.861   0.459  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.461  -0.272   2.161  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.152  -0.962   1.674  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

[H][C@@](O)(CO)C1=CC=CC=C1
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INCHI for HMDB0303891 (styrene glycol (1-phenyl 1,2-ethanediol))

InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H10O2
Average Molecular Weight138.166
Monoisotopic Molecular Weight138.068079562
IUPAC Name(1S)-1-phenylethane-1,2-diol
Traditional Name(1S)-1-phenylethane-1,2-diol
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
InChI KeyPWMWNFMRSKOCEY-MRVPVSSYSA-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP0.46ALOGPS
logP0.58ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.84 m³·mol⁻¹ChemAxon
Polarizability14.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.53532859911
AllCCS[M+H-H2O]+125.93432859911
AllCCS[M+Na]+136.06732859911
AllCCS[M+NH4]+134.82832859911
AllCCS[M-H]-128.29132859911
AllCCS[M+Na-2H]-129.98332859911
AllCCS[M+HCOO]-131.89932859911
DeepCCS[M+H]+129.09130932474
DeepCCS[M-H]-126.7530932474
DeepCCS[M-2H]-161.82130932474
DeepCCS[M+Na]+136.24830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 10V, Positive-QTOFsplash10-000i-0900000000-b7a79f90c0f0e5e3a8aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 20V, Positive-QTOFsplash10-0079-1900000000-c445d66683176d74d7a82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 40V, Positive-QTOFsplash10-0zi0-9600000000-9a21f2b2df8e5580596a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 10V, Negative-QTOFsplash10-000i-0900000000-98b0dc6d79f8e9e508432019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 20V, Negative-QTOFsplash10-004r-8900000000-0e9b8160db215ab327ca2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 40V, Negative-QTOFsplash10-004i-9000000000-3754c203ce990b64f0c42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 10V, Positive-QTOFsplash10-0006-9400000000-4840cea1470211bac9f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 20V, Positive-QTOFsplash10-004l-9200000000-79af51476c25b013f19a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 40V, Positive-QTOFsplash10-0fb9-9100000000-5ea8cd49d27eaa7cea2c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 10V, Negative-QTOFsplash10-016r-5900000000-bbbde9c86e731f63b5d42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 20V, Negative-QTOFsplash10-00or-9600000000-ee9ab35c9a4ce56377dc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - styrene glycol (1-phenyl 1,2-ethanediol) 40V, Negative-QTOFsplash10-02dm-9200000000-e9bfc311c0cab2db7b502021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029731
KNApSAcK IDNot Available
Chemspider ID558465
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available