Showing metabocard for Gentisate aldehyde (MMDBc0032013)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:38 UTC
Update Date2022-08-31 18:27:30 UTC
Metabolite IDMMDBc0032013
Metabolite Identification
Common NameGentisate aldehyde
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238b92518>


  Mrv0541 02231219522D          

 10 10  0  0  0  0            999 V2000
   14.4660  -10.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240  -11.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806   -8.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   -9.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9238b92518>

HMDB0004062
     RDKit          3D
Gentisate aldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3992   -1.9471    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.7083    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.2277    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.1262    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.7441   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.6738   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.6052   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.5076   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.1153   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.0426   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.1018    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.1993    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.8991    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.9321   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.5777   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.8470   -0.0448 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9238b92518>


  Mrv0541 02231219522D          

 10 10  0  0  0  0            999 V2000
   14.4660  -10.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240  -11.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806   -8.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   -9.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032013

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
CLFRCXCBWIQVRN-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838369099750986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.7286175173333331

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.78625756365329

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762911963628909

> <JCHEM_PKA_STRONGEST_BASIC>
-5.914121113442431

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.60380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9238b92518>

HMDB0004062
     RDKit          3D
Gentisate aldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3992   -1.9471    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.7083    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.2277    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.1262    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.7441   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.6738   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.6052   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.5076   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.1153   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.0426   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.1018    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.1993    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.8991    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.9321   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.5777   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.8470   -0.0448 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for #<Metabolite:0x00007f9238b92518>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      27.003 -19.003   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.338 -22.083   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.337 -16.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      29.671 -17.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.337 -19.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.004 -21.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.671 -19.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.004 -19.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.337 -21.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.671 -22.083   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4                                                            
CONECT    4    3    7                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    5   10                                                       
CONECT   10    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f9238b92518>

COMPND    HMDB0004062
HETATM    1  O1  UNL     1      -2.399  -1.947   0.462  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.199  -0.708   0.269  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.846  -0.228   0.063  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.203  -1.126   0.080  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.515  -0.744  -0.108  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.544  -1.674  -0.084  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.746   0.605  -0.319  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.703   1.508  -0.338  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.617   1.115  -0.148  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.652   2.043  -0.171  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.076  -0.102   0.274  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.034  -2.199   0.247  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.016  -1.899   0.791  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.773   0.932  -0.470  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.868   2.578  -0.504  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.613   1.847  -0.045  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    9
CONECT    4    5   12
CONECT    5    6    7    7
CONECT    6   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   16
END
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SMILES for #<Metabolite:0x00007f9238b92518>

OC1=CC(C=O)=C(O)C=C1
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INCHI for #<Metabolite:0x00007f9238b92518>

InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
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Synonyms
ValueSource
GentisaldehydeChEBI
2,5-DihydroxybenzaldehydeKegg
Gentisic acid aldehydeGenerator
2,5-Dihydroxybenzaldehyde polymerHMDB
Gentisate aldehydeChEBI
Molecular FormulaC7H6O3
Average Mass138.1207
Monoisotopic Mass138.031694058
IUPAC Name2,5-dihydroxybenzaldehyde
Traditional Name2,5-dihydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=CC(C=O)=C(O)C=C1
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChI KeyCLFRCXCBWIQVRN-UHFFFAOYSA-N