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Showing metabocard for Salicylates (HMDB0302214)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:02:35 UTC
Update Date2021-09-23 16:02:35 UTC
HMDB IDHMDB0302214
Secondary Accession NumbersNone
Metabolite Identification
Common NameSalicylates
DescriptionSalicylates, also known as 2-hydroxybenzoic acid or sal, is a member of the class of compounds known as salicylic acids. Salicylic acids are ortho-hydroxylated benzoic acids. Salicylates is soluble (in water) and a moderately acidic compound (based on its pKa). Salicylates can be found in a number of food items such as arabica coffee, apple, common thyme, and rosemary, which makes salicylates a potential biomarker for the consumption of these food products. Salicylic acid (from Latin salix, willow tree) is a lipophilic monohydroxybenzoic acid, a type of phenolic acid, and a beta hydroxy acid (BHA). It has the formula C7H6O3. This colorless crystalline organic acid is widely used in organic synthesis and functions as a plant hormone. It is derived from the metabolism of salicin. In addition to serving as an important active metabolite of aspirin (acetylsalicylic acid), which acts in part as a prodrug to salicylic acid, it is probably best known for its use as a key ingredient in topical anti-acne products. The salts and esters of salicylic acid are known as salicylates .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302214 (Salicylates)


  Mrv1533004241519152D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
Download

3D MOL for HMDB0302214 (Salicylates)

HMDB0302214
     RDKit          3D
Salicylates
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4157    1.7621   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.5765   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -0.4035    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2707   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.0452    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.3727    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.3398    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.9759   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.2744   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.6102   -0.3273 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8807   -1.2572   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.8543    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.4162    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5549    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7739   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  CHG  1  10  -1
M  END
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3D SDF for HMDB0302214 (Salicylates)


  Mrv1533004241519152D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
HMDB0302214

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1

> <INCHI_KEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-M

> <FORMULA>
C7H5O3

> <MOLECULAR_WEIGHT>
137.115

> <EXACT_MASS>
137.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.466542398295577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carboxybenzen-1-olate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
45.845400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-carboxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302214 (Salicylates)

HMDB0302214
     RDKit          3D
Salicylates
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4157    1.7621   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.5765   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -0.4035    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2707   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.0452    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.3727    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.3398    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.9759   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.2744   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.6102   -0.3273 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8807   -1.2572   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.8543    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.4162    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5549    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7739   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  CHG  1  10  -1
M  END
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PDB for HMDB0302214 (Salicylates)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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       0.000   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0302214 (Salicylates)

COMPND    HMDB0302214
HETATM    1  O1  UNL     1       2.416   1.762  -0.237  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.030   0.577  -0.088  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.003  -0.403   0.027  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.617   0.271  -0.043  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.198  -1.045   0.122  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.143  -1.373   0.170  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.047  -0.340   0.048  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.654   0.976  -0.116  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.316   1.274  -0.161  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.065   2.610  -0.327  1.00  0.00           O1-
HETATM   11  H1  UNL     1       2.881  -1.257  -0.497  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.908  -1.854   0.217  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.465  -2.416   0.300  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.103  -0.555   0.081  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.390   1.774  -0.210  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
END
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SMILES for HMDB0302214 (Salicylates)

OC(=O)C1=CC=CC=C1[O-]
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INCHI for HMDB0302214 (Salicylates)

InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxybenzoic acid ion(1-)ChEBI
O-HydroxybenzoateChEBI
salChEBI
2-Hydroxybenzoate ion(1-)Generator
O-Hydroxybenzoic acidGenerator
Salicylic acidGenerator
Chemical FormulaC7H5O3
Average Molecular Weight137.115
Monoisotopic Molecular Weight137.024417601
IUPAC Name2-carboxybenzen-1-olate
Traditional Name2-carboxybenzenolate
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1[O-]
InChI Identifier
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChI KeyYGSDEFSMJLZEOE-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
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
logP1.09ALOGPS
logP1.98ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.85 m³·mol⁻¹ChemAxon
Polarizability12.47 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
AllCCS[M+H]+129.3832859911
AllCCS[M+H-H2O]+124.65532859911
AllCCS[M+Na]+135.06432859911
AllCCS[M+NH4]+133.79132859911
AllCCS[M-H]-121.95132859911
AllCCS[M+Na-2H]-123.52332859911
AllCCS[M+HCOO]-125.29832859911
DeepCCS[M+H]+129.60230932474
DeepCCS[M-H]-127.18930932474
DeepCCS[M-2H]-163.43130932474
DeepCCS[M+Na]+138.30330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 10V, Positive-QTOFsplash10-000i-0900000000-36b84f57ff25019c0b492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 20V, Positive-QTOFsplash10-004r-1900000000-8b51c6882698735b5ce82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 40V, Positive-QTOFsplash10-06vi-6900000000-7bad08d117413e998a8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 10V, Negative-QTOFsplash10-000i-0900000000-5588ba81aa2f5e604bc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 20V, Negative-QTOFsplash10-000i-0900000000-ed774adcb9475918cf302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicylates 40V, Negative-QTOFsplash10-000e-9400000000-d1f6d713905f5abca92c2016-08-03Wishart 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 IDFDB003693
KNApSAcK IDC00018007
Chemspider ID4964
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30762
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1080301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available