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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:29 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041269

Secondary Accession Numbers

HMDB41269

Metabolite Identification

Common Name

Pantoyllactone glucoside

Description

Pantoyllactone glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Pantoyllactone glucoside.

Structure

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

HMDB0041269
     RDKit          3D
Pantoyllactone glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2093   -0.8854    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.3461    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.4102   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.5809    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.3282   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.3745   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.9528   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.6357   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.0165   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.2887   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -0.8601    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.8913    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.1323    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.0492    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.8223   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.6273   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.2015   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.4141   -3.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.9713   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.2842   -2.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.0625    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.1179    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.7865    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.1774   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.9212   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9273   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.0277    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.2739    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.2748    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.0082    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.8956    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1709    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    0.0013    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6604    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.8476   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8268   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.9087   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.3798   -3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.9762   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.2129   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

  Mrv0541 05061312322D          

 20 21  0  0  0  0            999 V2000
    1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    5.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    6.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    6.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    4.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    4.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041269

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3

> <INCHI_KEY>
BFCZPWYLRHFBNO-UHFFFAOYSA-N

> <FORMULA>
C12H20O8

> <MOLECULAR_WEIGHT>
292.2824

> <EXACT_MASS>
292.115817616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.778521205969362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.593469124333333

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199788514154115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209786816005066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837120701335

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
62.92930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041269
     RDKit          3D
Pantoyllactone glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2093   -0.8854    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.3461    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.4102   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.5809    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.3282   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.3745   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.9528   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.6357   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.0165   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.2887   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -0.8601    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.8913    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.1323    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.0492    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.8223   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.6273   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.2015   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.4141   -3.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.9713   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.2842   -2.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.0625    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.1179    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.7865    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.1774   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.9212   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9273   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.0277    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.2739    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.2748    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.0082    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.8956    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1709    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    0.0013    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6604    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.8476   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8268   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.9087   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.3798   -3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.9762   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.2129   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.771   7.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.832   7.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.082  10.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.617   9.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.473  10.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.008  10.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.688   8.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.833   7.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.402  11.627   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.793  12.181   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.864  11.229   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.224   8.217   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.477   2.969   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.032   4.215   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.297   8.138   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.512   6.156   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4   12   18                                                       
CONECT    5    3    6   19                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7   11   16                                                  
CONECT    9   10   12   20                                                  
CONECT   10    9   17   18                                                  
CONECT   11    8   19   20                                                  
CONECT   12    1    2    4    9                                             
CONECT   13    3                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18    4   10                                                       
CONECT   19    5   11                                                       
CONECT   20    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0041269
HETATM    1  C1  UNL     1       2.209  -0.885   1.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.769  -0.346   0.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.174  -1.410  -0.620  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.944   0.581   0.572  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.965   1.328  -0.654  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.694   1.375  -1.191  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.395   1.953  -2.253  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.781   0.636  -0.302  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.762  -0.016  -0.944  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.500   0.289  -0.380  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.978  -0.860   0.178  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.321  -0.891   0.427  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.778   0.132   1.438  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.161  -0.049   2.652  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.076  -0.822  -0.857  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.436  -0.627  -0.545  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.569   0.202  -1.806  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.301  -0.414  -3.051  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.385   0.971  -1.347  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.622   1.284  -2.495  1.00  0.00           O  
HETATM   21  H1  UNL     1       1.615  -0.062   2.108  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.028  -1.118   2.333  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.632  -1.787   1.432  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.746  -2.177  -0.078  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.320  -1.921  -1.108  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.760  -0.927  -1.432  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.894   0.028   0.718  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.722   1.274   1.404  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.409   1.275   0.535  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.295   1.008   0.467  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.546  -1.896   0.887  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.631   1.171   1.105  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.870   0.001   1.593  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.484   0.660   3.272  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.037  -1.848  -1.318  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.979  -0.827  -1.368  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.421   0.909  -2.032  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.359  -0.380  -3.290  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.739   1.976  -0.972  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.332   2.213  -2.509  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    8
CONECT    3   24   25   26
CONECT    4    5   27   28
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   29
CONECT    9   10
CONECT   10   11   19   30
CONECT   11   12
CONECT   12   13   15   31
CONECT   13   14   32   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   39
CONECT   20   40
END

HMDB0041269
     RDKit          3D
Pantoyllactone glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2093   -0.8854    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.3461    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.4102   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.5809    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.3282   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.3745   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.9528   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.6357   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.0165   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.2887   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -0.8601    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.8913    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.1323    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.0492    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.8223   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.6273   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.2015   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.4141   -3.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.9713   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.2842   -2.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.0625    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.1179    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.7865    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.1774   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.9212   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9273   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.0277    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.2739    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.2748    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.0082    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.8956    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1709    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    0.0013    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6604    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.8476   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8268   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.9087   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.3798   -3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.9762   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.2129   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₀O₈

Average Molecular Weight

292.2824

Monoisotopic Molecular Weight

292.115817616

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3

InChI Key

BFCZPWYLRHFBNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041269)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041269)

Source

Endogenous

Endogenous (HMDB: HMDB0041269)

Plant

Poaceae (HMDB: HMDB0041269)

Animal

Animal (HMDB: HMDB0041269)

Exogenous

Food

Food (HMDB: HMDB0041269)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0041269)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041269)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041269)

Lipid metabolism pathway (HMDB: HMDB0041269)

Biochemical process

Lipid transport (HMDB: HMDB0041269)

Role

Biological role

Energy source (HMDB: HMDB0041269)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	186 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.6	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.93 m³·mol⁻¹	ChemAxon
Polarizability	27.78 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]+	167.777	31661259
DarkChem	[M-H]-	160.285	31661259
DeepCCS	[M+H]+	168.088	30932474
DeepCCS	[M-H]-	165.73	30932474
DeepCCS	[M-2H]-	198.836	30932474
DeepCCS	[M+Na]+	174.181	30932474
AllCCS	[M+H]+	167.0	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	170.1	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	165.7	32859911
AllCCS	[M+Na-2H]-	165.8	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pantoyllactone glucoside	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O	3131.6	Standard polar	33892256
Pantoyllactone glucoside	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O	2273.5	Standard non polar	33892256
Pantoyllactone glucoside	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O	2413.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantoyllactone glucoside,1TMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2398.5	Semi standard non polar	33892256
Pantoyllactone glucoside,1TMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2391.4	Semi standard non polar	33892256
Pantoyllactone glucoside,1TMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2395.9	Semi standard non polar	33892256
Pantoyllactone glucoside,1TMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2384.1	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2413.9	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2426.4	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2398.7	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2408.6	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #5	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2397.6	Semi standard non polar	33892256
Pantoyllactone glucoside,2TMS,isomer #6	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2410.3	Semi standard non polar	33892256
Pantoyllactone glucoside,3TMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2407.3	Semi standard non polar	33892256
Pantoyllactone glucoside,3TMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2406.2	Semi standard non polar	33892256
Pantoyllactone glucoside,3TMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2398.4	Semi standard non polar	33892256
Pantoyllactone glucoside,3TMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2393.7	Semi standard non polar	33892256
Pantoyllactone glucoside,4TMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2355.3	Semi standard non polar	33892256
Pantoyllactone glucoside,1TBDMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2632.7	Semi standard non polar	33892256
Pantoyllactone glucoside,1TBDMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2634.8	Semi standard non polar	33892256
Pantoyllactone glucoside,1TBDMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2648.1	Semi standard non polar	33892256
Pantoyllactone glucoside,1TBDMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2627.6	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2852.2	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2881.4	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2845.7	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2866.3	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #5	CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2863.8	Semi standard non polar	33892256
Pantoyllactone glucoside,2TBDMS,isomer #6	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2873.7	Semi standard non polar	33892256
Pantoyllactone glucoside,3TBDMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3079.4	Semi standard non polar	33892256
Pantoyllactone glucoside,3TBDMS,isomer #2	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3072.7	Semi standard non polar	33892256
Pantoyllactone glucoside,3TBDMS,isomer #3	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3065.2	Semi standard non polar	33892256
Pantoyllactone glucoside,3TBDMS,isomer #4	CC1(C)COC(=O)C1OC1OC(CO)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	3054.6	Semi standard non polar	33892256
Pantoyllactone glucoside,4TBDMS,isomer #1	CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)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	3216.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoyllactone glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-9460000000-9cb2c56eb3fb2b7b7c8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoyllactone glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-3011490000-ad97bbbc6f8f1bf242aa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoyllactone glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoyllactone glucoside 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 - Pantoyllactone glucoside 10V, Positive-QTOF	splash10-001l-2970000000-6d67773a383bb4479a30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Positive-QTOF	splash10-001i-2900000000-6d72aba19dd215040c9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Positive-QTOF	splash10-0a4i-9400000000-9a428275f97ea237a498	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Negative-QTOF	splash10-002f-0590000000-dd026c4adcdbeaaab8a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Negative-QTOF	splash10-004i-5920000000-9f9d2b499e7750a7120f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Negative-QTOF	splash10-002b-9400000000-f20d221dfac8ac807577	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Positive-QTOF	splash10-0006-0290000000-bc259c3b6d05be63019d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Positive-QTOF	splash10-01oy-4890000000-0dd995bea6f3ef26a58d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Positive-QTOF	splash10-0a4j-9500000000-46287c3b458408c09888	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Negative-QTOF	splash10-0006-0090000000-eede7104eecd144e38cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Negative-QTOF	splash10-01tc-3590000000-8f14b2aa182746d3114e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Negative-QTOF	splash10-0a4i-9310000000-b082a2049db478360c52	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

FDB021181

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

14701560

PDB ID

Not Available

ChEBI ID

168720

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pantoyllactone glucoside (HMDB0041269)

MOL for HMDB0041269 (Pantoyllactone glucoside)

3D MOL for HMDB0041269 (Pantoyllactone glucoside)

3D SDF for HMDB0041269 (Pantoyllactone glucoside)

3D-SDF for HMDB0041269 (Pantoyllactone glucoside)

PDB for HMDB0041269 (Pantoyllactone glucoside)

3D PDB for HMDB0041269 (Pantoyllactone glucoside)

SMILES for HMDB0041269 (Pantoyllactone glucoside)

INCHI for HMDB0041269 (Pantoyllactone glucoside)

Structure for HMDB0041269 (Pantoyllactone glucoside)

3D Structure for HMDB0041269 (Pantoyllactone glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra