Np mrd loader

Showing NP-Card for Polygalacturonic acid (NP0002658)

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Record Information
Version1.0
Created at2020-11-23 18:26:15 UTC
Updated at2022-01-19 17:19:01 UTC
NP-MRD IDNP0002658
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolygalacturonic acid
Provided ByBMRBBMRB logo
DescriptionPectic acid, also known as pectate, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Pectic acid exists in all living organisms, ranging from bacteria to humans. Polygalacturonic acid is found in Primula veris. It was first documented in 1987 (PMID: 3105045). Based on a literature review very few articles have been published on Pectic acid (PMID: 17984079) (PMID: 12111144) (PMID: 31163222).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002658 (Polygalacturonic acid)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9639   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    4.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  6
  6 16  1  1
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  6
 13 23  1  0
M  END
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3D MOL for NP0002658 (Polygalacturonic acid)

NP0002658
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.3770    1.5104   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    0.7086   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -0.2029   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.7090    0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2073    1.6355    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3427   -0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0055    1.8986    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.1055   -0.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4483   -0.3460   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.7483    0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4274   -2.0256    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.7041    0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0547   -1.4537   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -0.3132    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.9979    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    1.8276   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.7468    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.4937   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2039   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.0772    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.1871    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.2105    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.3054   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

3D SDF for NP0002658 (Polygalacturonic acid)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9639   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    4.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  6
  6 16  1  1
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  6
 13 23  1  0
M  END
> <DATABASE_ID>
NP0002658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-BKBMJHBISA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26778435795166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0002658 (Polygalacturonic acid)

NP0002658
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.3770    1.5104   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    0.7086   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -0.2029   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.7090    0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2073    1.6355    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3427   -0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0055    1.8986    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.1055   -0.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4483   -0.3460   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.7483    0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4274   -2.0256    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.7041    0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0547   -1.4537   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -0.3132    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.9979    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    1.8276   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.7468    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.4937   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2039   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.0772    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.1871    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.2105    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.3054   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
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PDB for NP0002658 (Polygalacturonic acid)

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  C   UNK     0      -0.820   0.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.820  -0.833   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.519   1.480   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.158   1.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.519  -1.595   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.145  -1.601   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.844   0.711   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.484   0.717   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.152   3.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.844  -0.833   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.519  -3.132   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.176   1.473   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.170  -1.601   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   12   10                                                  
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5   13    7                                                  
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for NP0002658 (Polygalacturonic acid)

COMPND    NP0002658
HETATM    1  O1  UNL     1       2.377   1.510  -1.241  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.283   0.709  -0.298  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.313  -0.203  -0.010  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.058   0.709   0.545  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.207   1.635   0.117  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.882   1.343  -0.601  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.006   1.899   0.059  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.188  -0.106  -0.810  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.448  -0.346  -1.262  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.931  -0.748   0.563  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.427  -2.026   0.625  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.585  -0.704   0.657  1.00  0.00           C  
HETATM   13  O7  UNL     1       1.055  -1.454  -0.430  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.578  -0.313   0.981  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.421   0.998   1.579  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.901   1.828  -1.619  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.701   2.747   0.480  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.445  -0.494  -1.556  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.431  -1.204  -1.778  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.306  -0.077   1.367  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.747  -2.187   1.548  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.952  -1.210   1.578  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.583  -2.305  -0.493  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   12   15
CONECT    5    6
CONECT    6    7    8   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22
CONECT   13   23
END
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SMILES for NP0002658 (Polygalacturonic acid)

O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
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INCHI for NP0002658 (Polygalacturonic acid)

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
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Synonyms
ValueSource
PectateGenerator
alpha-delta-Galactopyranuronic acidHMDB
alpha-delta-Galacturonic acidHMDB
alpha-delta-Polygalacturonic acidHMDB
Calcium pectateHMDB
Calcium polygalacturonateHMDB
D-GalacturonanHMDB
D-GalacturonateHMDB
delta-GalacturonanHMDB
delta-GalacturonateHMDB
delta-Galacturonic acidHMDB
GalacturonanHMDB
GalacturonateHMDB
Poly(1,4-alpha-D-galacturonate)HMDB
Poly(1,4-alpha-delta-galacturonate)HMDB
Polygalacturonic acidHMDB
Sodium pectateHMDB
Sulfated polygalacturonic acidHMDB
Polygalacturonic acid, aluminum saltMeSH, HMDB
Polygalacturonic acid, homopolymer sodium saltMeSH, HMDB
Polygalacturonic acid, sulfatedMeSH, HMDB
Polygalacturonic acid, calcium saltMeSH, HMDB
Polygalacturonic acid homopolymerMeSH, HMDB
HomogalacturonanMeSH, HMDB
Polygalacturonic acid, homopolymer (D)-isomerMeSH, HMDB
a-D-GalacturonateGenerator, HMDB
a-D-Galacturonic acidGenerator, HMDB
alpha-D-GalacturonateGenerator, HMDB
Α-D-galacturonateGenerator, HMDB
Α-D-galacturonic acidGenerator, HMDB
Sodium polygalacturonateMeSH, HMDB
Pectic acidMeSH
Chemical FormulaC6H10O7
Average Mass194.1394 Da
Monoisotopic Mass194.04265 Da
IUPAC Name(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Traditional Nameα-D-galacturonic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
InChI KeyAEMOLEFTQBMNLQ-BKBMJHBISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-01-19View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, experimental)Ahselim2022-01-19View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Primula verisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003363
DrugBank IDDB03511
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021453
KNApSAcK IDNot Available
Chemspider ID393411
KEGG Compound IDC00470
BioCyc IDPECTATE
BiGG IDNot Available
Wikipedia LinkPectic acid
METLIN ID6904
PubChem Compound445929
PDB IDNot Available
ChEBI ID33885
Good Scents IDrw1272181
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Serban D, Rordorf-Adam C: Binding characteristics of human serum amyloid P component. Scand J Immunol. 1987 Mar;25(3):275-81. doi: 10.1111/j.1365-3083.1987.tb01073.x. [PubMed:3105045 ]
  3. Nakajima N, Ishihara K, Matsuura Y: Dietary-fiber-degrading enzymes from a human intestinal Clostridium and their application to oligosaccharide production from nonstarchy polysaccharides using immobilized cells. Appl Microbiol Biotechnol. 2002 Jul;59(2-3):182-9. doi: 10.1007/s00253-002-1015-7. Epub 2002 May 3. [PubMed:12111144 ]
  4. Perveen H, Dey A, Nilavar NM, Chandra GK, Islam SS, Chattopadhyay S: Dietary CCPS from bitter gourd attenuates sodium arsenite induced female reproductive ailments cum infertility in wistar rats: anti-inflammatory and anti-apoptotic role. Food Chem Toxicol. 2019 Sep;131:110545. doi: 10.1016/j.fct.2019.05.053. Epub 2019 Jun 1. [PubMed:31163222 ]