NP-MRD: Showing NP-Card for β-d-glucose pentaacetate (NP0273491)

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Record Information

Version

1.0

Created at

2022-09-08 20:33:39 UTC

Updated at

2022-09-08 20:33:39 UTC

NP-MRD ID

NP0273491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-d-glucose pentaacetate

Description

2,3,4,5,6-Penta-O-acetyl-D-glucose, also known as b-D-glucopyranose pentaacetic acid or D-glucose pentaacetate, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,3,4,5,6-Penta-O-acetyl-D-glucose is possibly neutral. 2,3,4,5,6-Penta-O-acetyl-D-glucose is a bitter tasting compound. β-d-glucose pentaacetate is found in Wendlandia tinctoria. Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304061819412D          

 27 27  0  0  1  0            999 V2000
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4739   -9.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -5.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296  -10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585  -10.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008  -11.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -8.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -8.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8711   -7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -8.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3 11  1  1  0  0  0
  4  1  1  1  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  6  0  0  0
  7  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  1  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   9  10  11  12  13  14  15  16
M  SAL   1  5  17  18  19  20  21
M  SDI   1  4   10.3575   -9.3095    9.7985   -8.4924
M  SDI   1  4   13.1494   -6.8793   13.1494   -7.8693
M  SBL   1  2  25   1
M  SMT   1 n
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    5.2583    2.1050    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.7242    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.5886    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.4082    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -0.1544   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0710    0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508    1.2068    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.5363    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5247    2.0253   -0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    3.3305   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    3.8218   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    4.0813   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.4485    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4430    0.3279    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.5546    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.4296    4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.8848    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.8924    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9472   -1.4758   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.6786   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -3.1820   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -3.3393    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.7464   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8090   -2.0546   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -2.4110   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -3.7858   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -1.5571   -3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0547    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.3521    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    3.1024    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.2235   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    0.3290   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.6935    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    2.3912    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    4.8271   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    3.1393   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    3.7941   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.7441    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    0.4771    4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    1.1595    4.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -0.6124    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.5964    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -3.9159   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -3.6529   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.2902   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.1105   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -4.4981   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.7668   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -4.1354   -3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  8 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv1652304061819412D          

 27 27  0  0  1  0            999 V2000
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4739   -9.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -5.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296  -10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585  -10.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008  -11.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -8.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -8.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8711   -7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836   -8.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3 11  1  1  0  0  0
  4  1  1  1  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  6  0  0  0
  7  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  1  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   9  10  11  12  13  14  15  16
M  SAL   1  5  17  18  19  20  21
M  SDI   1  4   10.3575   -9.3095    9.7985   -8.4924
M  SDI   1  4   13.1494   -6.8793   13.1494   -7.8693
M  SBL   1  2  25   1
M  SMT   1 n
M  END
> <DATABASE_ID>
NP0273491

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
LPTITAGPBXDDGR-IBEHDNSVSA-N

> <FORMULA>
C16H22O11

> <MOLECULAR_WEIGHT>
390.3393

> <EXACT_MASS>
390.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.53

> <ALOGPS_LOGS>
-1.77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

$$$$

HEADER    PROTEIN                                 06-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-18         0                                  
HETATM    1  O     n     1      23.603 -13.765   0.000  0.00  0.00           O+0
HETATM    2  C     n     1      19.602 -16.075   0.000  0.00  0.00           C+0
HETATM    3  C     n     1      19.602 -14.535   0.000  0.00  0.00           C+0
HETATM    4  C     n     1      22.269 -14.535   0.000  0.00  0.00           C+0
HETATM    5  O     n     1      20.935 -13.765   0.000  0.00  0.00           O+0
HETATM    6  C     n     1      22.269 -16.075   0.000  0.00  0.00           C+0
HETATM    7  C     n     1      20.935 -16.845   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.685 -17.387   0.000  0.00  0.00           O+0
HETATM    9  O     n     1      23.603 -16.845   0.000  0.00  0.00           O+0
HETATM   10  O     n     1      20.935 -18.385   0.000  0.00  0.00           O+0
HETATM   11  C     n     1      18.268 -13.765   0.000  0.00  0.00           C+0
HETATM   12  O     n     1      18.268 -12.225   0.000  0.00  0.00           O+0
HETATM   13  C     n     1      19.602 -11.455   0.000  0.00  0.00           C+0
HETATM   14  C     n     1      20.935 -12.225   0.000  0.00  0.00           C+0
HETATM   15  O     n     1      19.602  -9.915   0.000  0.00  0.00           O+0
HETATM   16  C     n     1      23.602 -18.385   0.000  0.00  0.00           C+0
HETATM   17  C     n     1      22.269 -19.155   0.000  0.00  0.00           C+0
HETATM   18  O     n     1      24.936 -19.155   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      20.935 -19.925   0.000  0.00  0.00           C+0
HETATM   20  O     n     1      22.269 -20.695   0.000  0.00  0.00           O+0
HETATM   21  C     n     1      19.601 -20.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.312 -16.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.017 -17.387   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.351 -15.077   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.893 -13.765   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.663 -12.432   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.663 -15.099   0.000  0.00  0.00           C+0
CONECT    1    4   25                                                       
CONECT    2    8    3    7                                                  
CONECT    3    2   11    5                                                  
CONECT    4    1    5    6                                                  
CONECT    5    3    4                                                       
CONECT    6    4    9    7                                                  
CONECT    7    2    6   10                                                  
CONECT    8    2   22                                                       
CONECT    9    6   16                                                       
CONECT   10    7   19                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   15   12                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   18    9                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
Beta-D-Glucopyranose pentaacetate	HMDB
b-D-Glucopyranose pentaacetate	HMDB
b-D-Glucopyranose pentaacetic acid	HMDB
beta-D-Glucopyranose pentaacetic acid	HMDB
Β-D-glucopyranose pentaacetate	HMDB
Β-D-glucopyranose pentaacetic acid	HMDB
D-Glucose pentaacetate	HMDB
D-Glucose, 2,3,4,5,6-pentaacetate	HMDB
FEMA 2524	HMDB
Glucose 2,3,4,5,6-pentaacetate	HMDB
Glucose pentaacetate	HMDB
[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl]methyl acetic acid	Generator
1,2,3,4,6-Penta-O-acetyl-alpha-D-glucopyranoside	MeSH
beta-D-Glucose pentaacetate	MeSH
Glucose pentaacetate, (D)-isomer	MeSH
Glucose pentaacetate, (alpha-D)-isomer	MeSH
Glucose pentaacetate, (beta-(D))-isomer	MeSH
Penta-O-acetyl-alpha-D-glucopyranose	MeSH
Penta-O-acetylglucopyranose	MeSH

Chemical Formula

C₁₆H₂₂O₁₁

Average Mass

390.3393 Da

Monoisotopic Mass

390.11621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1

InChI Key

LPTITAGPBXDDGR-IBEHDNSVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Wendlandia tinctoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Oxane
Monosaccharide
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.53	ALOGPS
logS	-1.8	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

External Links

HMDB ID

HMDB0034223

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012529

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2724702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-d-glucose pentaacetate (NP0273491)

MOL for NP0273491 (β-d-glucose pentaacetate)

3D MOL for NP0273491 (β-d-glucose pentaacetate)

3D SDF for NP0273491 (β-d-glucose pentaacetate)

3D-SDF for NP0273491 (β-d-glucose pentaacetate)

PDB for NP0273491 (β-d-glucose pentaacetate)

3D PDB for NP0273491 (β-d-glucose pentaacetate)

SMILES for NP0273491 (β-d-glucose pentaacetate)

INCHI for NP0273491 (β-d-glucose pentaacetate)

Structure for NP0273491 (β-d-glucose pentaacetate)

3D Structure for NP0273491 (β-d-glucose pentaacetate)