Showing metabocard for 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate (MMDBc0055459)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:52:34 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055459
Metabolite Identification
Common Name4-(hydroxymethyl)-2-furancarboxaldehyde phosphate
Description4-(phosphooxymethyl)-2-furancarboxaldehyde(2-), also known as 4-(hydroxymethyl)-2-furancarboxaldehyde phosphoric acid, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review very few articles have been published on 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71fb6770>


  Mrv1652306172221522D          

 13 13  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb71fb6770>

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3D SDF for #<Metabolite:0x00007fdb71fb6770>

  Mrv1652306172221522D          

 13 13  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055459

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]P([O-])(=O)OCC1=COC(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2

> <INCHI_KEY>
XUMMAWMKFFMZAH-UHFFFAOYSA-L

> <FORMULA>
C6H5O6P

> <MOLECULAR_WEIGHT>
204.075

> <EXACT_MASS>
203.983472039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.05323664265078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-formylfuran-3-yl)methyl phosphate

> <JCHEM_LOGP>
-0.14492099399999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.700784222131666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6743390970885157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.043503350256423

> <JCHEM_POLAR_SURFACE_AREA>
102.63

> <JCHEM_REFRACTIVITY>
40.478300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5-formylfuran-3-yl)methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb71fb6770>
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PDB for #<Metabolite:0x00007fdb71fb6770>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   7.470   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.933   5.930   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.853   5.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       2.393   5.930   0.000  0.00  0.00           P+0
CONECT    1    5    6                                                       
CONECT    2    6    7                                                       
CONECT    3    5   11                                                       
CONECT    4    5   12                                                       
CONECT    5    1    3    4                                                  
CONECT    6    1    2   11                                                  
CONECT    7    2                                                            
CONECT    8   13                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11    3    6                                                       
CONECT   12    4   13                                                       
CONECT   13    8    9   10   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00007fdb71fb6770>
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SMILES for #<Metabolite:0x00007fdb71fb6770>
[O-]P([O-])(=O)OCC1=COC(C=O)=C1
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INCHI for #<Metabolite:0x00007fdb71fb6770>
InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2
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Synonyms
ValueSource
4-(Hydroxymethyl)-2-furancarboxaldehyde phosphateChEBI
4-(Phosphonatooxymethyl)-2-furancarboxaldehydeChEBI
4-(Hydroxymethyl)-2-furancarboxaldehyde phosphoric acidGenerator
Molecular FormulaC6H5O6P
Average Mass204.075
Monoisotopic Mass203.983472039
IUPAC Name(5-formylfuran-3-yl)methyl phosphate
Traditional Name(5-formylfuran-3-yl)methyl phosphate
CAS Registry NumberNot Available
SMILES
[O-]P([O-])(=O)OCC1=COC(C=O)=C1
InChI Identifier
InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2
InChI KeyXUMMAWMKFFMZAH-UHFFFAOYSA-L