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Showing metabocard for 3-Chloro-4-hydroxy-5-methoxybenzaldehyde (HMDB0245834)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:52:59 UTC
Update Date2021-09-26 22:54:32 UTC
HMDB IDHMDB0245834
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloro-4-hydroxy-5-methoxybenzaldehyde
Description3-Chloro-4-hydroxy-5-methoxybenzaldehyde, also known as 5-bromovanillin or vanillin, sodium salt, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3-Chloro-4-hydroxy-5-methoxybenzaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-4-hydroxy-5-methoxybenzaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-4-hydroxy-5-methoxybenzaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

  Mrv1572004191602222D          

 12 12  0  0  0  0            999 V2000
   -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
    0.0000    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
    0.7145    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

HMDB0245834
     RDKit          3D
3-Chloro-4-hydroxy-5-methoxybenzaldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7472    0.8368   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.3994   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.4348   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7359    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.7070    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.9447    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.9356    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5150    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.6635   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -3.1977   -0.2399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -1.6549   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.8537   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    0.7154   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    1.5219   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.2669    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.6499    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.8718    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.5771    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.8896   -0.4378 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 12 19  1  0
M  END
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3D SDF for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

  Mrv1572004191602222D          

 12 12  0  0  0  0            999 V2000
   -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
    0.0000    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
    0.7145    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245834

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=O)=CC(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

> <INCHI_KEY>
ONIVKFDMLVBDRK-UHFFFAOYSA-N

> <FORMULA>
C8H7ClO3

> <MOLECULAR_WEIGHT>
186.59

> <EXACT_MASS>
186.0083718

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00746421156801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4-hydroxy-5-methoxybenzaldehyde

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.8285562496666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4057893850477985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904034161670563

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
45.8909

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chlorovanillin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

HMDB0245834
     RDKit          3D
3-Chloro-4-hydroxy-5-methoxybenzaldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7472    0.8368   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.3994   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.4348   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7359    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.7070    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.9447    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.9356    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5150    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.6635   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -3.1977   -0.2399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -1.6549   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.8537   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    0.7154   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    1.5219   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.2669    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.6499    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.8718    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.5771    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.8896   -0.4378 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   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  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    5    6                                                       
CONECT    3    5    7                                                       
CONECT    4    5   10                                                       
CONECT    5    2    3    4                                                  
CONECT    6    2    8    9                                                  
CONECT    7    3    8   12                                                  
CONECT    8    6    7   11                                                  
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    8                                                            
CONECT   12    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

COMPND    HMDB0245834
HETATM    1  C1  UNL     1       2.747   0.837  -0.042  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.060  -0.399  -0.152  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.697  -0.435  -0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.047   0.736   0.114  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.421   0.707   0.194  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.140   1.945   0.389  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.387   1.936   0.463  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.053  -0.515   0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.312  -1.663  -0.102  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -2.137  -3.198  -0.240  1.00  0.00          CL  
HETATM   11  C8  UNL     1       0.064  -1.655  -0.184  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.767  -2.854  -0.374  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.840   0.715  -0.113  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.341   1.522  -0.803  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.444   1.267   0.950  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.533   1.650   0.191  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.609   2.872   0.470  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.144  -0.577   0.141  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.756  -2.890  -0.438  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    8    8
CONECT    6    7    7   17
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   19
END
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SMILES for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

COC1=CC(C=O)=CC(Cl)=C1O
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INCHI for HMDB0245834 (3-Chloro-4-hydroxy-5-methoxybenzaldehyde)

InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-BromovanillinHMDB
VanillinHMDB
Vanillin, sodium saltHMDB
5-ChlorovanillinHMDB
4-Hydroxy-3-methoxybenzaldehydeHMDB
VanillaldehydeHMDB
Chemical FormulaC8H7ClO3
Average Molecular Weight186.59
Monoisotopic Molecular Weight186.0083718
IUPAC Name3-chloro-4-hydroxy-5-methoxybenzaldehyde
Traditional Name5-chlorovanillin
CAS Registry NumberNot Available
SMILES
COC1=CC(C=O)=CC(Cl)=C1O
InChI Identifier
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChI KeyONIVKFDMLVBDRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Hydroxybenzaldehyde
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • 2-halophenol
  • Phenoxy compound
  • 2-chlorophenol
  • Phenol ether
  • Methoxybenzene
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Aryl halide
  • Aryl chloride
  • Monocyclic benzene moiety
  • Ether
  • Organohalogen compound
  • Aldehyde
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29622
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]