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Showing metabocard for Atropaldehyde (HMDB0060671)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-18 18:42:19 UTC
Update Date2023-02-21 17:30:08 UTC
HMDB IDHMDB0060671
Secondary Accession Numbers
  • HMDB60671
Metabolite Identification
Common NameAtropaldehyde
DescriptionAtropaldehyde is a metabolite of felbamate. Felbamate (marketed under the brand name Felbatol by MedPointe) is an anti-epileptic drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. However, an increased risk of potentially fatal aplastic anemia and/or liver failure limit the drugs usage to severe refractory epilepsy. (Wikipedia)
Structure
Data?1677000608
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060671 (Atropaldehyde)

 
  Mrv0541 06181311422D          
 
 10 10  0  0  0  0            999 V2000
   15.3735  -12.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804  -11.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6589  -12.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0881  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950  -11.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026  -12.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -10.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838  -10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060671 (Atropaldehyde)

HMDB0060671
     RDKit          3D
Atropaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.3894    0.7664   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.2335   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.5857   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -1.7770   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    0.0105   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.0341    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.8556    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.4347    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.5135    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.3075    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    1.8114   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    0.5234   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.4434   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -2.0466    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.7098    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.6492    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    2.5193    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    2.1499   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0060671 (Atropaldehyde)

 
  Mrv0541 06181311422D          
 
 10 10  0  0  0  0            999 V2000
   15.3735  -12.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804  -11.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6589  -12.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0881  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950  -11.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026  -12.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658  -10.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838  -10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060671

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2

> <INCHI_KEY>
ZFBRJUBOJXNIQM-UHFFFAOYSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.223738889847485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.042418835666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.564738043931843

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.8181

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atropaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060671 (Atropaldehyde)

HMDB0060671
     RDKit          3D
Atropaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.3894    0.7664   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.2335   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.5857   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -1.7770   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    0.0105   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.0341    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.8556    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.4347    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.5135    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.3075    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    1.8114   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    0.5234   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.4434   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -2.0466    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.7098    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.6492    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    2.5193    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    2.1499   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0060671 (Atropaldehyde)

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  C   UNK     0      28.697 -23.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.710 -21.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.363 -24.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.031 -24.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.376 -21.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.044 -21.034   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      31.365 -23.343   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.376 -19.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.050 -19.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.717 -18.719   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    2    9                                                       
CONECT    7    4                                                            
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0060671 (Atropaldehyde)

COMPND    HMDB0060671
HETATM    1  C1  UNL     1      -2.389   0.766  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.534  -0.234  -0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.062  -1.586  -0.348  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.319  -1.777  -0.532  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.118   0.010  -0.014  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.768  -1.034   0.120  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.142  -0.856   0.317  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.621   0.435   0.379  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.769   1.513   0.250  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.406   1.308   0.055  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.179   1.811  -0.229  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.448   0.523  -0.460  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.433  -2.443  -0.294  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.420  -2.047   0.077  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.787  -1.710   0.415  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.676   0.649   0.530  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.154   2.519   0.300  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.261   2.150  -0.047  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    5
CONECT    3    4    4   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0060671 (Atropaldehyde)

C=C(C=O)C1=CC=CC=C1
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INCHI for HMDB0060671 (Atropaldehyde)

InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-PhenylpropenalKegg
Hydratropic aldehydeHMDB
Chemical FormulaC9H8O
Average Molecular Weight132.1592
Monoisotopic Molecular Weight132.057514878
IUPAC Name2-phenylprop-2-enal
Traditional Nameatropaldehyde
CAS Registry NumberNot Available
SMILES
C=C(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
InChI KeyZFBRJUBOJXNIQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Styrene
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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 Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDC16592
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10312
PDB IDNot Available
ChEBI ID80590
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 ReferencesNot Available