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Showing metabocard for 4-Phenyl-3-buten-2-ol (HMDB0031616)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:23 UTC
Update Date2023-02-21 17:21:00 UTC
HMDB IDHMDB0031616
Secondary Accession Numbers
  • HMDB31616
Metabolite Identification
Common Name4-Phenyl-3-buten-2-ol
Description4-Phenyl-3-buten-2-ol belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-Phenyl-3-buten-2-ol is a sweet, balsam, and floral tasting compound. Based on a literature review a small amount of articles have been published on 4-Phenyl-3-buten-2-ol.
Structure
Data?1677000060
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031616 (4-Phenyl-3-buten-2-ol)

  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031616 (4-Phenyl-3-buten-2-ol)

HMDB0031616
     RDKit          3D
4-Phenyl-3-buten-2-ol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9779    1.1311   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    0.2124    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    0.6556    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.4239    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    0.2324    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.2130    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.0875   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -0.3301   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.0679   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.3747   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.9508   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.4910   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.9303   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.5909   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.7902    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.7963    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.7794    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.4372    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.6668    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.0806   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.3801   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.9542   -2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.2931   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0031616 (4-Phenyl-3-buten-2-ol)

  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031616

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7-

> <INCHI_KEY>
ZIJWGEHOVHJHKB-FPLPWBNLSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.098927688048185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-4-phenylbut-3-en-2-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.2323867466666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.292367776877004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6709183343939973

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.6113

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-phenylbut-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031616 (4-Phenyl-3-buten-2-ol)

HMDB0031616
     RDKit          3D
4-Phenyl-3-buten-2-ol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9779    1.1311   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    0.2124    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    0.6556    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.4239    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    0.2324    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.2130    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.0875   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -0.3301   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.0679   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.3747   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.9508   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.4910   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.9303   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.5909   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.7902    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.7963    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.7794    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.4372    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.6668    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.0806   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.3801   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.9542   -2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.2931   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

PDB for HMDB0031616 (4-Phenyl-3-buten-2-ol)

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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   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  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    1    7   11                                                  
CONECT   10    5    6    8                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031616 (4-Phenyl-3-buten-2-ol)

COMPND    HMDB0031616
HETATM    1  C1  UNL     1      -1.978   1.131  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.903   0.212   1.068  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.045   0.656   1.864  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.753   0.424   1.918  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.472   0.232   1.541  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.936  -0.213   0.281  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.286   0.088  -0.007  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.902  -0.330  -1.153  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.224  -1.068  -2.079  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.915  -1.375  -1.825  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.267  -0.951  -0.646  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.204   0.491  -1.024  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.749   1.930  -0.032  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.974   1.591  -0.299  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.191  -0.790   0.792  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.769   0.796   1.207  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.930   0.779   2.985  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.260   0.437   2.332  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.887   0.667   0.674  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.947  -0.081  -1.352  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.748  -1.380  -2.976  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.381  -1.954  -2.551  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.728  -1.293  -0.565  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0031616 (4-Phenyl-3-buten-2-ol)

CC(O)\C=C/C1=CC=CC=C1
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INCHI for HMDB0031616 (4-Phenyl-3-buten-2-ol)

InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-Methylcinnamyl alcoholHMDB
FEMA 2880HMDB
MethylstyrylcarbinolHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name(3Z)-4-phenylbut-3-en-2-ol
Traditional Name(3Z)-4-phenylbut-3-en-2-ol
CAS Registry Number17488-65-2
SMILES
CC(O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7-
InChI KeyZIJWGEHOVHJHKB-FPLPWBNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility2935 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.043 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008253
KNApSAcK IDNot Available
Chemspider ID9643981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033841
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.. .