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Showing metabocard for o-Phthalaldehyde (HMDB0255866)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:46:53 UTC
Update Date2021-09-26 23:11:03 UTC
HMDB IDHMDB0255866
Secondary Accession NumbersNone
Metabolite Identification
Common Nameo-Phthalaldehyde
Descriptionphthalaldehyde, also known as OPA, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review a significant number of articles have been published on phthalaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-phthalaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-Phthalaldehyde 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 HMDB0255866 (o-Phthalaldehyde)

  Mrv1572004221603522D          

 10 10  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    1.2375    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    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
   -0.7145    2.0625    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0255866 (o-Phthalaldehyde)

HMDB0255866
     RDKit          3D
o-Phthalaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3155   -2.1689   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -0.9861   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.5656   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.5169   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.1099   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.2020    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.1189    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.7424    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    1.7709    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9560    0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.2774   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -2.5239   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -1.8490   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    0.4650    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.1526    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    1.5899    0.3814 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
  9 10  2  0
  8  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0255866 (o-Phthalaldehyde)

  Mrv1572004221603522D          

 10 10  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    1.2375    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    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
   -0.7145    2.0625    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255866

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H

> <INCHI_KEY>
ZWLUXSQADUDCSB-UHFFFAOYSA-N

> <FORMULA>
C8H6O2

> <MOLECULAR_WEIGHT>
134.134

> <EXACT_MASS>
134.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.090280907855211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-dicarbaldehyde

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3982505053333334

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.89348057624145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
39.226000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255866 (o-Phthalaldehyde)

HMDB0255866
     RDKit          3D
o-Phthalaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3155   -2.1689   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -0.9861   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.5656   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.5169   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.1099   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.2020    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.1189    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.7424    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    1.7709    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9560    0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.2774   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -2.5239   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -1.8490   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    0.4650    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.1526    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    1.5899    0.3814 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
  9 10  2  0
  8  3  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0255866 (o-Phthalaldehyde)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   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      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    6    7                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0255866 (o-Phthalaldehyde)

COMPND    HMDB0255866
HETATM    1  O1  UNL     1      -2.316  -2.169  -0.426  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.982  -0.986  -0.178  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.589  -0.566  -0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.426  -1.517  -0.333  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.725  -1.110  -0.268  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.091   0.202   0.007  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.091   1.119   0.222  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.264   0.742   0.164  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.265   1.771   0.402  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.919   2.956   0.651  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.757  -0.277  -0.012  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.098  -2.524  -0.544  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.511  -1.849  -0.440  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.148   0.465   0.046  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.318   2.153   0.440  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.318   1.590   0.381  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   16
END
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SMILES for HMDB0255866 (o-Phthalaldehyde)

O=CC1=CC=CC=C1C=O
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INCHI for HMDB0255866 (o-Phthalaldehyde)

InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H6O2
Average Molecular Weight134.134
Monoisotopic Molecular Weight134.036779433
IUPAC Namebenzene-1,2-dicarbaldehyde
Traditional Namephthalaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChI KeyZWLUXSQADUDCSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 ID4642
KEGG Compound IDNot Available
BioCyc IDCPD-15790
BiGG IDNot Available
Wikipedia LinkPhthalaldehyde
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID70851
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 ]