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Showing metabocard for 2-Hydroxybenzyl alcohol (HMDB0059709)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2023-02-21 17:29:13 UTC
HMDB IDHMDB0059709
Secondary Accession Numbers
  • HMDB59709
Metabolite Identification
Common Name2-Hydroxybenzyl alcohol
Description2-Hydroxybenzyl alcohol, also known as 2-(hydroxymethyl)phenol or saligenin, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 2-Hydroxybenzyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hydroxybenzyl alcohol exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2-Hydroxybenzyl alcohol has been detected, but not quantified in, several different foods, such as evening primroses, corns, carobs, java plums, and peppermints. This could make 2-hydroxybenzyl alcohol a potential biomarker for the consumption of these foods. A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.
Structure
Data?1677000553
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059709 (2-Hydroxybenzyl alcohol)

2-Hydroxybenzyl alcohol
  Mrv0541 01091312042D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059709 (2-Hydroxybenzyl alcohol)

HMDB0059709
     RDKit          3D
2-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5488    0.5535    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2946   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2806   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.4278   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3606    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -0.1186    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    1.0351    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.9267   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    2.0592   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.1335    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3261   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.0840   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.4186   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.2868    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.0979    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.0234    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    2.9643   -0.0943 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
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0059709 (2-Hydroxybenzyl alcohol)

2-Hydroxybenzyl alcohol
  Mrv0541 01091312042D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059709

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CQRYARSYNCAZFO-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727707853675977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9023307269999997

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.107805100271282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92081391652063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.921396336543979

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saligenin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059709 (2-Hydroxybenzyl alcohol)

HMDB0059709
     RDKit          3D
2-Hydroxybenzyl alcohol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5488    0.5535    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2946   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2806   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.4278   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3606    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -0.1186    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    1.0351    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.9267   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    2.0592   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.1335    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3261   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.0840   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.4186   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.2868    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.0979    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.0234    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    2.9643   -0.0943 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
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0059709 (2-Hydroxybenzyl alcohol)

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Hydroxybenzyl alcohol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059709 (2-Hydroxybenzyl alcohol)

COMPND    HMDB0059709
HETATM    1  O1  UNL     1       2.549   0.554   0.444  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.930  -0.295  -0.496  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.453  -0.281  -0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.293  -1.428  -0.062  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.674  -1.361   0.173  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.275  -0.119   0.274  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.549   1.035   0.153  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.202   0.927  -0.072  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.596   2.059  -0.204  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.271   0.133   0.956  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.346  -1.326  -0.179  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.180  -0.084  -1.513  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.170  -2.419  -0.141  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.277  -2.287   0.257  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.347  -0.098   0.442  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.983   2.023   0.248  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.106   2.964  -0.094  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17
END
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SMILES for HMDB0059709 (2-Hydroxybenzyl alcohol)

OCC1=C(O)C=CC=C1
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INCHI for HMDB0059709 (2-Hydroxybenzyl alcohol)

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Hydroxymethyl)phenolChEBI
SaligeninChEBI
2-MonomethylolphenolHMDB
O-Hydroxybenzyl alcoholHMDB
Salicyl alcohol, monosodium saltHMDB
Salicyl alcohol, disodium saltHMDB
2-Methylol phenolHMDB
Salicyl alcohol, (ar)-isomerHMDB
2-Hydroxybenzyl alcoholChEBI
Salicyl alcoholMeSH
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name2-(hydroxymethyl)phenol
Traditional Namesaligenin
CAS Registry Number90-01-7
SMILES
OCC1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
InChI KeyCQRYARSYNCAZFO-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-4-unsubstituted benzenoid
  • 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 effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility67.7 g/LALOGPS
logP0.4ALOGPS
logP0.9ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.85 m³·mol⁻¹ChemAxon
Polarizability12.73 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]+124.69831661259
DarkChem[M-H]-121.29431661259
DeepCCS[M+H]+125.46430932474
DeepCCS[M-H]-122.13630932474
DeepCCS[M-2H]-159.29330932474
DeepCCS[M+Na]+134.34630932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-125.032859911
AllCCS[M+HCOO]-127.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.18 minutes32390414
Predicted by Siyang on May 30, 202210.5031 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1295.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid350.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid120.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid218.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid160.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid406.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid404.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid815.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid305.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1052.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate493.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA259.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water160.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxybenzyl alcoholOCC1=C(O)C=CC=C12610.0Standard polar33892256
2-Hydroxybenzyl alcoholOCC1=C(O)C=CC=C11237.3Standard non polar33892256
2-Hydroxybenzyl alcoholOCC1=C(O)C=CC=C11279.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxybenzyl alcohol,1TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O1355.6Semi standard non polar33892256
2-Hydroxybenzyl alcohol,1TMS,isomer #2C[Si](C)(C)OC1=CC=CC=C1CO1328.4Semi standard non polar33892256
2-Hydroxybenzyl alcohol,2TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O[Si](C)(C)C1422.5Semi standard non polar33892256
2-Hydroxybenzyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O1580.6Semi standard non polar33892256
2-Hydroxybenzyl alcohol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CO1584.6Semi standard non polar33892256
2-Hydroxybenzyl alcohol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1890.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-054k-1930000000-f8172fe371c17c74ba942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-054k-1930000000-f8172fe371c17c74ba942018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fv-9600000000-4b83c8fac9165343d7202017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzyl alcohol GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-9820000000-764178277b32a178f19d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 35V, Negative-QTOFsplash10-05fr-0900000000-8830e8db8fe9e6fc2cff2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-056r-0900000000-26796fdc9610ea8565272015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-0a4i-2900000000-def588b8f7c1a2eba3a62015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-0kdi-9300000000-ec394c5392261ee223532015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-00di-1900000000-d7edee8f33d4463aca0a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-006x-7900000000-f516d939b84e1234ef9a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-0006-9000000000-43ab8019010e4f0e942b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-0a6r-2900000000-6d392cc36741f85addec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-0a6r-8900000000-acdbc06ff746a237eaab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-0fvi-9000000000-85b945b4c4c6044e65c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-006x-9800000000-3d5053269318518fc7892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-0a4i-4900000000-39a17328b495f62bd3982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-00r6-9200000000-4f70aa55c8e8f60072f62021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 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 IDFDB031162
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02323
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalicyl alcohol
METLIN IDNot Available
PubChem Compound5146
PDB IDNot Available
ChEBI ID16464
Food Biomarker OntologyNot Available
VMH ID2HYMEPH
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]