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Showing metabocard for 3-(4-Hydroxyphenyl)-1-propanol (HMDB0032599)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:42 UTC
Update Date2023-02-21 17:22:27 UTC
HMDB IDHMDB0032599
Secondary Accession Numbers
  • HMDB32599
Metabolite Identification
Common Name3-(4-Hydroxyphenyl)-1-propanol
Description3-(4-Hydroxyphenyl)-1-propanol, also known as 4-(3-hydroxypropyl)phenol or 4-hydroxy-benzenepropanol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 3-(4-Hydroxyphenyl)-1-propanol.
Structure
Data?1677000146
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    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   -0.4125    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

HMDB0032599
     RDKit          3D
3-(4-Hydroxyphenyl)-1-propanol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7605   -1.0512   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.3471    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.3217    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.3038   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.2797   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.8169   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.8572   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.1995   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.1700   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.2833    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    1.3385    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.4060   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.8040    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.6820    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.2977    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3506    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.2916   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    1.3229   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -1.6397   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.7096   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.5815   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    2.1184    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.1812    0.4775 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    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   -0.4125    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032599

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

> <INCHI_KEY>
NJCVPQRHRKYSAZ-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.953732750214005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-hydroxypropyl)phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6355605969999996

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.963386460249055

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.297263687257162

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774151879278778

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
44.2108

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxypropyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

HMDB0032599
     RDKit          3D
3-(4-Hydroxyphenyl)-1-propanol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7605   -1.0512   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.3471    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.3217    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.3038   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.2797   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.8169   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.8572   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.1995   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.1700   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.2833    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    1.3385    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.4060   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.8040    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.6820    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.2977    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3506    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.2916   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    1.3229   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -1.6397   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.7096   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.5815   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    2.1184    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.1812    0.4775 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1   10                                                       
CONECT    8    2    3    4                                                  
CONECT    9    5    6   11                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

COMPND    HMDB0032599
HETATM    1  O1  UNL     1      -3.761  -1.051  -0.316  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.203  -0.347   0.720  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.694  -0.322   0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.142   0.304  -0.551  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.340   0.280  -0.471  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.041  -0.817  -0.970  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.414  -0.857  -0.904  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.084   0.200  -0.339  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.466   0.170  -0.267  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.392   1.283   0.155  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.026   1.338   0.097  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.140  -0.406  -0.969  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.488  -0.804   1.709  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.614   0.682   0.745  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.361   0.298   1.558  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.283  -1.351   0.758  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.415  -0.292  -1.459  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.524   1.323  -0.736  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.498  -1.640  -1.411  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.977  -1.710  -1.291  1.00  0.00           H  
HETATM   21  H10 UNL     1       5.018  -0.582  -0.605  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.931   2.118   0.602  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.438   2.181   0.478  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   11
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT    9   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

OCCCC1=CC=C(O)C=C1
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INCHI for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(4-Hydroxyphenyl)propan-1-olHMDB
3-(p-Hydroxyphenyl)-1-propanolHMDB
4-(3-Hydroxypropyl)phenolHMDB
4-g-HydroxypropylphenolHMDB
4-Hydroxy-benzenepropanolHMDB
4-Hydroxybenzenepropanol, 9ciHMDB
Dihydro-p-coumaroyl alcoholHMDB
HPP CPDHMDB
3-(4-Hydroxyphenyl)propanolHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name4-(3-hydroxypropyl)phenol
Traditional Name4-(3-hydroxypropyl)phenol
CAS Registry Number10210-17-0
SMILES
OCCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
InChI KeyNJCVPQRHRKYSAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55 °CNot Available
Boiling Point311.60 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility41040 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.140 (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 IDFDB010537
KNApSAcK IDC00053985
Chemspider ID74410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82452
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1185961
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.. .