Hmdb loader

Showing metabocard for 2-Hydroxybenzaldehyde (HMDB0034170)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:50 UTC
Update Date2023-02-21 17:23:58 UTC
HMDB IDHMDB0034170
Secondary Accession Numbers
  • HMDB34170
Metabolite Identification
Common Name2-Hydroxybenzaldehyde
Description2-Hydroxybenzaldehyde, also known as salicylal or O-formylphenol, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxybenzaldehyde is a cinnamon, cooling, and medical tasting compound. 2-Hydroxybenzaldehyde is found, on average, in the highest concentration within peppermints. 2-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as common buckwheats, garden tomato (var.), herbs and spices, and tea. This could make 2-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 2-Hydroxybenzaldehyde is a potentially toxic compound.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034170 (2-Hydroxybenzaldehyde)

  Mrv1652309272007352D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    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
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034170 (2-Hydroxybenzaldehyde)

HMDB0034170
     RDKit          3D
2-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4584    1.9856   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.7703   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.4134   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.3727   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.0733    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2558    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.2203    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.9155   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.8805   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.0507   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.4224   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.8333    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.5134    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.2672    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.8691   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0034170 (2-Hydroxybenzaldehyde)

  Mrv1652309272007352D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    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
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034170

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

> <INCHI_KEY>
SMQUZDBALVYZAC-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.886411741635492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.032182839

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403256552441606

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985596393103912

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034170 (2-Hydroxybenzaldehyde)

HMDB0034170
     RDKit          3D
2-Hydroxybenzaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4584    1.9856   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.7703   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.4134   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.3727   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.0733    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2558    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.2203    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.9155   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.8805   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.0507   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.4224   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.8333    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.5134    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.2672    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.8691   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
Download

PDB for HMDB0034170 (2-Hydroxybenzaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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  C   UNK     0       1.334   2.310   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0034170 (2-Hydroxybenzaldehyde)

COMPND    HMDB0034170
HETATM    1  O1  UNL     1       2.458   1.986  -0.331  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.148   0.770  -0.268  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.758   0.413  -0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.228   1.373  -0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.564   1.073   0.159  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.952  -0.256   0.234  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.971  -1.220   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.371  -0.915  -0.023  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.356  -1.881  -0.117  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.946   0.051  -0.345  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.088   2.422  -0.064  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.330   1.833   0.232  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.991  -0.513   0.361  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.285  -2.267   0.200  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.194  -2.869  -0.076  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    8
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   15
END
Download

SMILES for HMDB0034170 (2-Hydroxybenzaldehyde)

OC1=C(C=O)C=CC=C1
Download

INCHI for HMDB0034170 (2-Hydroxybenzaldehyde)

InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-FormylphenolChEBI
O-HydroxybenzaldehydeChEBI
SalicylalChEBI
SalicylaldehydChEBI
SalizylaldehydChEBI
2-FormylphenolHMDB
FEMA 3004HMDB
Salicylaldehyde, 8ciHMDB
Salicylic aldehydeHMDB
2-HydroxybenzaldehydeChEBI
Salicylaldehyde esterMeSH
2-Hydroxy-1-benzaldehydeHMDB
SalicylaldehydeHMDB
Chemical FormulaC7H6O2
Average Molecular Weight122.1213
Monoisotopic Molecular Weight122.036779436
IUPAC Name2-hydroxybenzaldehyde
Traditional Namesalicylaldehyde
CAS Registry Number90-02-8
SMILES
OC1=C(C=O)C=CC=C1
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
InChI KeySMQUZDBALVYZAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0.7 °CNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17 mg/mL at 86 °CNot Available
LogP1.81Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012456
KNApSAcK IDC00031273
Chemspider ID13863618
KEGG Compound IDC06202
BioCyc IDSALICYLALDEHYDE
BiGG IDNot Available
Wikipedia LinkSalicylaldehyde
METLIN IDNot Available
PubChem Compound6998
PDB IDNK
ChEBI ID16008
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028641
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.. .