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Showing NP-Card for Ferric pyrophosphate - sodium citrate (NP0335757)

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Record Information
Version2.0
Created at2024-09-11 03:05:20 UTC
Updated at2024-09-11 03:05:20 UTC
NP-MRD IDNP0335757
Secondary Accession NumbersNone
Natural Product Identification
Common NameFerric pyrophosphate - sodium citrate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335757 (Ferric pyrophosphate - sodium citrate)


  Mrv0541 02241210032D          

 47 36  0  0  0  0            999 V2000
   -3.6609   -1.3956    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.8007    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.9837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.4872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    1.3956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    3.7753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    3.6837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1147    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.8464    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -3.2719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0591   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.7228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0231    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    0.7548    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    1.4413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  CHG  6  33  -1  39  -1  43  -1  45   1  46   1  47   1
M  END
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3D MOL for NP0335757 (Ferric pyrophosphate - sodium citrate)

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3D SDF for NP0335757 (Ferric pyrophosphate - sodium citrate)

  Mrv0541 02241210032D          

 47 36  0  0  0  0            999 V2000
   -3.6609   -1.3956    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.8007    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.9837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.4872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    1.3956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    3.7753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    3.6837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1147    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.8464    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -3.2719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0591   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.7228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0231    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    0.7548    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    1.4413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  CHG  6  33  -1  39  -1  43  -1  45   1  46   1  47   1
M  END
> <DATABASE_ID>
NP0335757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.4Fe.3Na.3H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;3*1-8(2,3)7-9(4,5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;4*+3;3*+1;;;/p-15

> <INCHI_KEY>
NLJWPEYXBJBXAM-UHFFFAOYSA-A

> <FORMULA>
C6H5Fe4Na3O28P6

> <MOLECULAR_WEIGHT>
1003.279

> <EXACT_MASS>
1003.448381205

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.25816884377505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion trisodium 2-hydroxypropane-1,2,3-tricarboxylate tri(phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion trisodium citrate tridiphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335757 (Ferric pyrophosphate - sodium citrate)
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PDB for NP0335757 (Ferric pyrophosphate - sodium citrate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Fe   UNK     0      -6.834  -2.605   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0      -6.834  -1.495   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0      -1.623  -5.082   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.331  -3.374   0.000  0.00  0.00           O-1
HETATM    5  P   UNK     0      -1.623  -3.374   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -1.623  -1.665   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.086  -3.374   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       1.794  -3.374   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.879  -1.836   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       1.794  -5.082   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.502  -3.374   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -1.964  -0.641   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.673   1.067   0.000  0.00  0.00           O-1
HETATM   14  P   UNK     0      -1.964   1.067   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -1.964   2.776   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -0.256   1.067   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       1.452   1.067   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       1.452   2.605   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       1.452  -0.641   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.160   1.067   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.964   3.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.673   5.339   0.000  0.00  0.00           O-1
HETATM   23  P   UNK     0      -1.964   5.339   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -1.964   7.047   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -0.256   5.339   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.452   5.339   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       1.452   6.876   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0       1.452   3.630   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.160   5.339   0.000  0.00  0.00           O-1
HETATM   30 Fe   UNK     0      -6.748  -0.214   0.000  0.00  0.00          Fe+3
HETATM   31 Fe   UNK     0      -6.834   1.580   0.000  0.00  0.00          Fe+3
HETATM   32  O   UNK     0       5.809  -7.047   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.748  -6.108   0.000  0.00  0.00           O-1
HETATM   34  C   UNK     0       5.809  -6.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.869  -6.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.869  -5.082   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.869  -3.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.894  -3.203   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.834  -3.203   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       3.844  -5.082   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.809  -4.143   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.809  -5.082   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.748  -5.082   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       5.894  -2.349   0.000  0.00  0.00           O+0
HETATM   45 Na   UNK     0       6.407  -0.043   0.000  0.00  0.00          Na+1
HETATM   46 Na   UNK     0       6.407   1.409   0.000  0.00  0.00          Na+1
HETATM   47 Na   UNK     0       6.407   2.690   0.000  0.00  0.00          Na+1
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    3    4    6    7                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   12   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   21   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   32   34                                                            
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40   42                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   42                                                            
CONECT   42   36   41   43                                                  
CONECT   43   42                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   72    0
END

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3D PDB for NP0335757 (Ferric pyrophosphate - sodium citrate)
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SMILES for NP0335757 (Ferric pyrophosphate - sodium citrate)
[Na+].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
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INCHI for NP0335757 (Ferric pyrophosphate - sodium citrate)
InChI=1S/C6H8O7.4Fe.3Na.3H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;3*1-8(2,3)7-9(4,5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;4*+3;3*+1;;;/p-15
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Synonyms
ValueSource
Ferric pyrophosphoric acid - sodium citric acidGenerator
Chemical FormulaC6H5Fe4Na3O28P6
Average Mass1003.2790 Da
Monoisotopic Mass1003.44838 Da
IUPAC Nametetrairon(3+) ion trisodium 2-hydroxypropane-1,2,3-tricarboxylate tri(phosphonatooxy)phosphonate
Traditional Nametetrairon(3+) ion trisodium citrate tridiphosphate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C6H8O7.4Fe.3Na.3H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;3*1-8(2,3)7-9(4,5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;4*+3;3*+1;;;/p-15
InChI KeyNLJWPEYXBJBXAM-UHFFFAOYSA-A
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxoanionic compounds  
Sub ClassOrganic pyrophosphates  
Direct ParentOrganic pyrophosphates  
Alternative Parents
Substituents
  • Organic pyrophosphate
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Organic phosphoric acid derivative
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Organic transition metal salt
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability14.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014068  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available