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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:38 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039127

Secondary Accession Numbers

HMDB39127

Metabolite Identification

Common Name

Pisatoside

Description

Pisatoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Pisatoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039127
     RDKit          3D
Pisatoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9031   -0.0209    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.1481    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.8656    0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.8420   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.1789   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.3126    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1752    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.8275    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.8460   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1383   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.0947   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8997   -2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.1510    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.1110   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4211    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.5976    2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.7575    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.9049    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.3406    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    1.3279   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.0727   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.4430    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.7992    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.1461   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -1.0860   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.0088   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    1.7786   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.8697    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    0.8778    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.3375    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.1935    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.6614    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.5841    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6  2  1  0
 17  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

  Mrv0541 09121200292D          

 18 19  0  0  0  0            999 V2000
    2.7240    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    3.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039127

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)

> <INCHI_KEY>
FHWQHJHJIXDREE-UHFFFAOYSA-N

> <FORMULA>
C10H15NO7

> <MOLECULAR_WEIGHT>
261.2286

> <EXACT_MASS>
261.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.097182748367842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.0536243596666655

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.773825394351682

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117568530365686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838876850356

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039127
     RDKit          3D
Pisatoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9031   -0.0209    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.1481    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.8656    0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.8420   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.1789   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.3126    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1752    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.8275    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.8460   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1383   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.0947   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8997   -2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.1510    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.1110   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4211    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.5976    2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.7575    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.9049    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.3406    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    1.3279   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.0727   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.4430    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.7992    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.1461   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -1.0860   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.0088   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    1.7786   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.8697    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    0.8778    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.3375    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.1935    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.6614    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.5841    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6  2  1  0
 17  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       5.085   3.440   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.449   3.440   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.093   7.179   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.581   5.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.581   1.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.243  -0.300   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.747  -4.636   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.093  -4.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.841  -3.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.093  -2.093   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.841  -5.833   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.337  -5.833   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.085  -7.179   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.581  -7.179   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.581  -4.636   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.085  -4.636   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.337  -3.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.085  -2.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   12   15   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0039127
HETATM    1  O1  UNL     1       2.903  -0.021   2.520  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.192   0.148   1.304  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.331   0.866   0.863  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.319   0.842  -0.557  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.282   0.179  -1.019  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.487  -0.313   0.095  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.185   0.175   0.117  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.233  -0.827   0.217  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.500  -0.846  -0.942  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.449   0.138  -1.039  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.226  -0.095  -2.338  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.202   0.900  -2.457  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.395   0.151   0.143  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.363   1.111  -0.018  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.517   0.421   1.372  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.275   0.598   2.513  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.573  -0.757   1.471  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.353  -1.905   1.562  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.070   1.341   1.458  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.097   1.328  -1.165  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.134   0.073  -2.096  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.491  -1.443   0.165  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.808  -1.799   0.254  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.985   1.146  -1.142  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.692  -1.086  -2.371  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.515  -0.009  -3.179  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.797   1.779  -2.242  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.824  -0.870   0.264  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.166   0.878   0.497  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.947   1.338   1.175  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.825  -0.193   2.734  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.120  -0.661   2.322  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.044  -2.584   0.929  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   22
CONECT    7    8
CONECT    8    9   17   23
CONECT    9   10
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   15   28
CONECT   14   29
CONECT   15   16   17   30
CONECT   16   31
CONECT   17   18   32
CONECT   18   33
END

HMDB0039127
     RDKit          3D
Pisatoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9031   -0.0209    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.1481    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.8656    0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.8420   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.1789   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.3126    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1752    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.8275    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.8460   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1383   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.0947   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8997   -2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.1510    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.1110   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4211    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.5976    2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.7575    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.9049    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.3406    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    1.3279   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.0727   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.4430    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.7992    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.1461   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -1.0860   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.0088   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    1.7786   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.8697    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    0.8778    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.3375    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.1935    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.6614    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.5841    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6  2  1  0
 17  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅NO₇

Average Molecular Weight

261.2286

Monoisotopic Molecular Weight

261.084851839

IUPAC Name

3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-pyrrol-2-one

Traditional Name

3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3-dihydropyrrol-2-one

CAS Registry Number

18814-39-6

SMILES

OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)

InChI Key

FHWQHJHJIXDREE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Pyrroline
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039127)
Cytoplasm (HMDB: HMDB0039127)

Source

Exogenous

Exogenous (HMDB: HMDB0039127)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 - 107 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	276 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.1	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.1 m³·mol⁻¹	ChemAxon
Polarizability	24.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.33	31661259
DarkChem	[M-H]-	155.12	31661259
DeepCCS	[M+H]+	153.3	30932474
DeepCCS	[M-H]-	150.942	30932474
DeepCCS	[M-2H]-	184.35	30932474
DeepCCS	[M+Na]+	159.435	30932474
AllCCS	[M+H]+	159.8	32859911
AllCCS	[M+H-H2O]+	156.1	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pisatoside	OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	4012.1	Standard polar	33892256
Pisatoside	OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	2409.0	Standard non polar	33892256
Pisatoside	OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	2421.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pisatoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	2587.0	Semi standard non polar	33892256
Pisatoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2C=CNC2=O)OC(CO)C(O)C1O	2573.6	Semi standard non polar	33892256
Pisatoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CNC2=O)C1O	2576.4	Semi standard non polar	33892256
Pisatoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O)C1O	2575.8	Semi standard non polar	33892256
Pisatoside,1TMS,isomer #5	C[Si](C)(C)N1C=CC(OC2OC(CO)C(O)C(O)C2O)C1=O	2563.9	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C(O)C1O	2595.1	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C1O	2564.9	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O[Si](C)(C)C)C1O	2596.2	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O[Si](C)(C)C	2596.0	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C(O)C1O	2563.7	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C1O	2567.6	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2C=CNC2=O)OC(CO)C(O)C1O[Si](C)(C)C	2572.4	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2C=CN([Si](C)(C)C)C2=O)OC(CO)C(O)C1O	2575.3	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O)C1O[Si](C)(C)C	2563.9	Semi standard non polar	33892256
Pisatoside,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CN([Si](C)(C)C)C2=O)C1O	2574.5	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2560.8	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C1O[Si](C)(C)C	2573.5	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2589.9	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	2577.4	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2581.2	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	2584.0	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	2577.7	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2548.5	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O	2575.8	Semi standard non polar	33892256
Pisatoside,3TMS,isomer #9	C[Si](C)(C)OC1C(OC2C=CN([Si](C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C	2572.6	Semi standard non polar	33892256
Pisatoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2520.0	Semi standard non polar	33892256
Pisatoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2573.6	Semi standard non polar	33892256
Pisatoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2582.0	Semi standard non polar	33892256
Pisatoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2589.4	Semi standard non polar	33892256
Pisatoside,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2569.7	Semi standard non polar	33892256
Pisatoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2594.1	Semi standard non polar	33892256
Pisatoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2475.8	Standard non polar	33892256
Pisatoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	2830.6	Semi standard non polar	33892256
Pisatoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2C=CNC2=O)OC(CO)C(O)C1O	2827.6	Semi standard non polar	33892256
Pisatoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CNC2=O)C1O	2822.9	Semi standard non polar	33892256
Pisatoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O)C1O	2823.6	Semi standard non polar	33892256
Pisatoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=CC(OC2OC(CO)C(O)C(O)C2O)C1=O	2829.0	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3068.8	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O	3036.8	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3073.0	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3074.8	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O	3044.2	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3049.4	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2C=CNC2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3061.2	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O	3042.9	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3055.2	Semi standard non polar	33892256
Pisatoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C1O	3039.2	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3276.6	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3250.0	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3281.8	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3238.6	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3288.1	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3253.5	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3241.5	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3280.3	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3242.2	Semi standard non polar	33892256
Pisatoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3250.0	Semi standard non polar	33892256
Pisatoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CNC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3453.0	Semi standard non polar	33892256
Pisatoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3441.9	Semi standard non polar	33892256
Pisatoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3449.6	Semi standard non polar	33892256
Pisatoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3451.7	Semi standard non polar	33892256
Pisatoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3433.6	Semi standard non polar	33892256
Pisatoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3616.8	Semi standard non polar	33892256
Pisatoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CN([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3304.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pisatoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-8960000000-148000cf6ba6c1670798	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisatoside GC-MS (4 TMS) - 70eV, Positive	splash10-001r-4112590000-957fde32fcc6202d13b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisatoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisatoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 10V, Positive-QTOF	splash10-0w30-4970000000-047bf3548f86f779c30f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 20V, Positive-QTOF	splash10-0ue9-6900000000-63f98953637f59ba54f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 40V, Positive-QTOF	splash10-0f8c-9300000000-46a2a948e9d8fc2c7c2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 10V, Negative-QTOF	splash10-03dj-7590000000-a0c400a39a37a153555f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 20V, Negative-QTOF	splash10-0002-9210000000-6246d818010a53215b79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 40V, Negative-QTOF	splash10-0006-9100000000-95d8dbadc5398e258696	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 10V, Positive-QTOF	splash10-03dj-0970000000-9b827badefb8fbb1aeec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 20V, Positive-QTOF	splash10-0gx0-5930000000-c63798c3cadda51f7506	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 40V, Positive-QTOF	splash10-0ue9-9510000000-60f1d7c5bde7231f3053	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 10V, Negative-QTOF	splash10-03di-5190000000-3351ecd6f561b5329c9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 20V, Negative-QTOF	splash10-001i-9210000000-86cacef36e2a54140758	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisatoside 40V, Negative-QTOF	splash10-000x-9000000000-f95c0fd1001e19fc2b35	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018639

KNApSAcK ID

C00057180

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

12314351

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pisatoside (HMDB0039127)

MOL for HMDB0039127 (Pisatoside)

3D MOL for HMDB0039127 (Pisatoside)

3D SDF for HMDB0039127 (Pisatoside)

3D-SDF for HMDB0039127 (Pisatoside)

PDB for HMDB0039127 (Pisatoside)

3D PDB for HMDB0039127 (Pisatoside)

SMILES for HMDB0039127 (Pisatoside)

INCHI for HMDB0039127 (Pisatoside)

Structure for HMDB0039127 (Pisatoside)

3D Structure for HMDB0039127 (Pisatoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra