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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
PropertyValueSource
Water Solubility6.6 g/LALOGPS
logP1.39ALOGPS
logP1.64ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.21 m³·mol⁻¹ChemAxon
Polarizability16.95 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
DarkChem[M+H]+132.7631661259
DarkChem[M-H]-130.27131661259
DeepCCS[M+H]+133.47730932474
DeepCCS[M-H]-129.64630932474
DeepCCS[M-2H]-167.16930932474
DeepCCS[M+Na]+142.70530932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Hydroxyphenyl)-1-propanolOCCCC1=CC=C(O)C=C12804.0Standard polar33892256
3-(4-Hydroxyphenyl)-1-propanolOCCCC1=CC=C(O)C=C11571.3Standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanolOCCCC1=CC=C(O)C=C11541.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(4-Hydroxyphenyl)-1-propanol,1TMS,isomer #1C[Si](C)(C)OCCCC1=CC=C(O)C=C11660.3Semi standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanol,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CCCO)C=C11605.8Semi standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanol,2TMS,isomer #1C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C=C11674.8Semi standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C=C11893.8Semi standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C11853.9Semi standard non polar33892256
3-(4-Hydroxyphenyl)-1-propanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12140.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-9b5e83d89dc2a4b95d032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9630000000-60300397c88e862f40d32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Positive-QTOFsplash10-0f79-0900000000-6079c53b55bf11c4a4a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Positive-QTOFsplash10-000i-2900000000-53a3b774ebb3e22d89f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Positive-QTOFsplash10-054o-9500000000-6ee2818672185c06f62a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Negative-QTOFsplash10-0udi-0900000000-4e0574d95834a39094c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Negative-QTOFsplash10-0udi-0900000000-36a09433fbf2741b8c5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Negative-QTOFsplash10-0006-9800000000-1d90d1e65ea1c7e730db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Negative-QTOFsplash10-0udi-0900000000-b340830f3d8ca422b1da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Negative-QTOFsplash10-0f89-0900000000-c5b274d6ce7a92fbba5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Negative-QTOFsplash10-00kf-9600000000-275b7866319f3d7967262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Positive-QTOFsplash10-0zg0-0900000000-26624168b81436a6a26f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Positive-QTOFsplash10-0a4i-4900000000-8737cb8e7054d1f5500a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Positive-QTOFsplash10-05r3-9300000000-4f7a28b89a96f18692642021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .