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Showing metabocard for 4-Hydroxybenzyl alcohol (HMDB0011724)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-02 16:13:18 UTC
Update Date2023-02-21 17:17:34 UTC
HMDB IDHMDB0011724
Secondary Accession Numbers
  • HMDB11724
Metabolite Identification
Common Name4-Hydroxybenzyl alcohol
Description4-hydroxybenzyl alcohol is the cleavage product produced during the biosynthesis of the thiazole moiety of thiamine from tyrosine as part of the thiamine biosynthesis pathway. It is a derivative of benzyl alcohol which is used as a local anesthetic and to reduce pain associated with Lidocaine injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutical aid, and in perfumery and flavoring. Benzyl Alcohol is an aromatic alcohol used in a wide variety of cosmetic formulations as a fragrance component, preservative, solvent, and viscosity-decreasing agent. Benzyl Alcohol is metabolized to Benzoic Acid, which reacts with glycine and excreted as hippuric acid in the human body. Acceptable daily intakes were established by the World Health Organization at 5 mg/kg for Benzyl Alcohol. No adverse effects of benzyl alcohol have been seen in chronic exposure animal studies using rats and mice. Effects of Benzyl Alcohol in chronic exposure animal studies are limited to reduced feed intake and reduced growth. Some differences have been noted in one reproductive toxicity study using mice, but these were limited to lower maternal body weights and decreased mean litter weights. Another study also noted that fetal weight was decreased compared to controls, but a third study showed no differences between control and benzyl alcohol-treated groups. Benzyl Alcohol has been associated with an increased number of resorptions and malformations in hamsters, but there have been no reproductive or developmental toxicity findings in studies using mice and rats. Genotoxicity tests for benzyl alcohol are mostly negative, but there were some assays that were positive. Carcinogenicity studies, however, were negative. Clinical data indicates that benzyl alcohol can produce nonimmunologic contact urticaria and nonimmunologic immediate contact reactions, characterized by the appearance of wheals, erythema, and pruritis. 5% benzyl alcohol can elicit a reaction. Benzyl Alcohol is not a sensitizer at 10%. Benzyl Alcohol could be used safely at concentrations up to 5%, but that manufacturers should consider the nonimmunologic phenomena when using benzyl alcohol in cosmetic formulations designed for infants and children. Additionally, Benzyl Alcohol is considered safe up to 10% for use in hair dyes. The limited body exposure, the duration of use, and the frequency of use are considered in concluding that the nonimmunologic reactions would not be a concern. Because of the wide variety of product types in which benzyl alcohol may be used, it is likely that inhalation may be a route of exposure. The available safety tests are not considered sufficient to support the safety of benzyl alcohol in formulations where inhalation is a route of exposure. Inhalation toxicity data are needed to complete the safety assessment of benzyl alcohol where inhalation can occur. (PMID: 11766131 ).
Structure
Data?1676999854
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011724 (4-Hydroxybenzyl alcohol)

Structure #1
  Mrv0541 02241201522D          

  9  9  0  0  0  0            999 V2000
    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    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
    0.7145    2.0625    0.0000 O   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   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0011724 (4-Hydroxybenzyl alcohol)

HMDB0011724
     RDKit          3D
4-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8776    0.8299    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.3893   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -0.1716   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.0659    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.2436    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.1871   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.3542   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -1.0546   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.2250   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.8836    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0825    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.8643   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.8987    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    2.2104    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.2209    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9097   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.1971   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0011724 (4-Hydroxybenzyl alcohol)

Structure #1
  Mrv0541 02241201522D          

  9  9  0  0  0  0            999 V2000
    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    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
    0.7145    2.0625    0.0000 O   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   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011724

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

> <INCHI_KEY>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.859823269798696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9023307269999997

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.211268179700756

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.476300531112695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866262189825433

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0011724 (4-Hydroxybenzyl alcohol)

HMDB0011724
     RDKit          3D
4-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8776    0.8299    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.3893   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -0.1716   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.0659    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.2436    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.1871   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.3542   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -1.0546   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.2250   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.8836    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0825    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.8643   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.8987    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    2.2104    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.2209    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.9097   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.1971   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0011724 (4-Hydroxybenzyl alcohol)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6                                                            
CONECT    6    1    2    5                                                  
CONECT    7    3    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0011724 (4-Hydroxybenzyl alcohol)

COMPND    HMDB0011724
HETATM    1  O1  UNL     1       2.878   0.830   0.137  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.257  -0.389  -0.125  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.785  -0.172  -0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.212   1.066   0.101  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.158   1.244   0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.011   0.187  -0.144  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.404   0.354  -0.155  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.444  -1.055  -0.374  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.072  -1.225  -0.365  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.161   0.884   1.069  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.513  -1.083   0.729  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.594  -0.864  -1.052  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.867   1.899   0.287  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.600   2.210   0.271  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.851   0.221   0.764  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.102  -1.910  -0.565  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.377  -2.197  -0.544  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0011724 (4-Hydroxybenzyl alcohol)

OCC1=CC=C(O)C=C1
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INCHI for HMDB0011724 (4-Hydroxybenzyl alcohol)

InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-MethylolphenolChEBI
4-(Hydroxymethyl)phenolMeSH
4-Methylol phenolMeSH
GastrodigeninMeSH
p-Hydroxybenzyl alcoholMeSH
4-(Hydroxymethyl)phenol (acd/name 4.0)HMDB
4-HydroxybenzenemethanolHMDB
4-MethylolphenolHMDB
a-Hydroxy-P-cresolHMDB
alpha-Hydroxy-P-cresolHMDB
b4-Hydroxy-enzenemethanolHMDB
P-(Hydroxymethyl)phenolHMDB
P-Hydroxy-benzyl alcoholHMDB
4-Hydroxybenzyl alcoholChEBI
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name4-(hydroxymethyl)phenol
Traditional NameP-hydroxybenzyl alcohol
CAS Registry Number623-05-2
SMILES
OCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
InChI KeyBVJSUAQZOZWCKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124.5 °CNot Available
Boiling Point252.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6700 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP0.25HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility59.8 g/LALOGPS
logP0.53ALOGPS
logP0.9ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.85 m³·mol⁻¹ChemAxon
Polarizability12.86 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]+125.6431661259
DarkChem[M-H]-121.40931661259
DeepCCS[M+H]+125.89530932474
DeepCCS[M-H]-122.15330932474
DeepCCS[M-2H]-159.50430932474
DeepCCS[M+Na]+134.75930932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzyl alcoholOCC1=CC=C(O)C=C12777.1Standard polar33892256
4-Hydroxybenzyl alcoholOCC1=CC=C(O)C=C11383.7Standard non polar33892256
4-Hydroxybenzyl alcoholOCC1=CC=C(O)C=C11393.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzyl alcohol,1TMS,isomer #1C[Si](C)(C)OCC1=CC=C(O)C=C11456.3Semi standard non polar33892256
4-Hydroxybenzyl alcohol,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CO)C=C11422.1Semi standard non polar33892256
4-Hydroxybenzyl alcohol,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(O[Si](C)(C)C)C=C11503.2Semi standard non polar33892256
4-Hydroxybenzyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(O)C=C11696.9Semi standard non polar33892256
4-Hydroxybenzyl alcohol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CO)C=C11652.5Semi standard non polar33892256
4-Hydroxybenzyl alcohol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11960.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)splash10-05i1-9400000000-f08047b4457dc23151d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)splash10-0gdi-0970000000-2415f3f14aceb1b2477b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00os-1930000000-4cb3e427ccd00fb05cef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-004j-1930000000-8da8f2d1a4cd6945c0d22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00os-0930000000-fb426d5a8be1daafc38c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00di-9830000000-37513a80b983842a093d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)splash10-05i1-9400000000-f08047b4457dc23151d92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)splash10-0gdi-0970000000-2415f3f14aceb1b2477b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00os-1930000000-4cb3e427ccd00fb05cef2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-004j-1930000000-8da8f2d1a4cd6945c0d22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00os-0930000000-fb426d5a8be1daafc38c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-00di-9830000000-37513a80b983842a093d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fv-9700000000-75343ed1558a8215cd862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-8930000000-dc7e6a9414fca90c09ff2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol 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 - 4-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-056r-0900000000-e86139fcdae517d0dd502015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-0a4i-1900000000-23d9f02bc9bfae1b04042015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-0a6r-9500000000-ef57e905020db43224522015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-00di-1900000000-08d6d0fac3014c21f4e42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-00dl-5900000000-a615d3a76cf31c5305cf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-0006-9100000000-e8119b2a0a6f66edc3462015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-056r-1900000000-14e2a5a869f98931316e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-004i-9200000000-3f2037d44894ccf1af872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-004i-9100000000-5896e65cef551a4d404f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-006x-9600000000-2e7ed49ef552bb91252d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-0006-9500000000-39119700dc572f82fda62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-0006-9000000000-ade1ec5c4dc45647bb632021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012553
KNApSAcK IDC00029533
Chemspider ID122
KEGG Compound IDC17467
BioCyc ID4-HYDROXY-BENZYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkGastrodigenin
METLIN IDNot Available
PubChem Compound125
PDB IDNot Available
ChEBI ID67410
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Nair B: Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. [PubMed:11766131 ]