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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:54 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038951

Secondary Accession Numbers

HMDB38951

Metabolite Identification

Common Name

Prupaside

Description

Prupaside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Prupaside has been detected, but not quantified in, fruits. This could make prupaside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Prupaside.

Structure

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


  Mrv0541 05061310452D          

 39 42  0  0  0  0            999 V2000
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M  END

HMDB0038951
     RDKit          3D
Prupaside
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310452D          

 39 42  0  0  0  0            999 V2000
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 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  2  1  0  0  0  0
 34 19  1  0  0  0  0
 35  3  1  0  0  0  0
 35 20  1  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 12  1  0  0  0  0
 39 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038951

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3

> <INCHI_KEY>
GLRJVMYTCIKGGK-UHFFFAOYSA-N

> <FORMULA>
C27H36O12

> <MOLECULAR_WEIGHT>
552.5675

> <EXACT_MASS>
552.220676616

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96751572266843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.84946708

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.829787655230929

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14997109623962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580385171685

> <JCHEM_POLAR_SURFACE_AREA>
165.75999999999996

> <JCHEM_REFRACTIVITY>
136.57079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038951
     RDKit          3D
Prupaside
 75 78  0  0  0  0  0  0  0  0999 V2000
    5.3513    2.5385    3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.4981    3.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.4503    2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.4774    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.5576    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.5718    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.1676    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.4158   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.3920   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5681   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.8968   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    3.0468   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    4.2833   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    5.4388   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    5.3276   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.4001   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    5.6434   -3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    3.2276   -3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    3.4103   -4.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.2340   -4.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.0476   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.2120   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -1.0198   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.7868    0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.3682    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7733    2.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -3.1350    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -3.9349    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -5.3137    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -3.5485    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -4.1475    1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -2.0516    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.6793    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.6773    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -1.7195    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -2.9286    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -3.9327    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.6813    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -0.7919    2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    3.3150    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    2.4174    4.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    3.1920    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.3616    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.6289    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.0837    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.1975    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.3305   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.4691   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.2162   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    3.0513   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    4.9377   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    4.7548   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.3754   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    6.5074   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    1.7335   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5300   -5.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    2.5171   -5.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    1.1328   -3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.1029   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.8003   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.6955   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.3016    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -3.3151    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.4031    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.7078    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -5.6709    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.9610    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -3.9220    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -1.7469    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.7516   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.4769    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.7637    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -4.4029    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -3.6075   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -0.0963    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 22  7  1  0
 32 25  1  0
 21 11  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  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       4.001  15.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.233  -0.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.549   2.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.049   3.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.207   5.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.246   7.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.711   8.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.104   9.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.675   5.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.246   7.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.249   8.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  13.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  11.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.954   2.512   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.112   4.079   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.929   7.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  12.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.486   2.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.464   6.766   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770   6.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.320   7.796   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.713   9.224   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.073   6.211   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  13.400   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.391   1.427   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.144   5.259   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  14.940   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  10.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.328   1.105   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.643   4.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.770   6.410   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.855   7.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.640   9.303   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   13   15                                                       
CONECT    6   13   18                                                       
CONECT    7   13   19                                                       
CONECT    8   14   20                                                       
CONECT    9   14   21                                                       
CONECT   10   15   37                                                       
CONECT   11   16   38                                                       
CONECT   12   17   39                                                       
CONECT   13    5    6    7                                                  
CONECT   14    8    9   26                                                  
CONECT   15    5   10   16                                                  
CONECT   16   11   15   26                                                  
CONECT   17   12   22   28                                                  
CONECT   18    6   23   33                                                  
CONECT   19    7   23   34                                                  
CONECT   20    8   24   35                                                  
CONECT   21    9   24   36                                                  
CONECT   22   17   25   29                                                  
CONECT   23   18   19   30                                                  
CONECT   24   20   21   31                                                  
CONECT   25   22   27   32                                                  
CONECT   26   14   16   37                                                  
CONECT   27   25   38   39                                                  
CONECT   28   17                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33    1   18                                                       
CONECT   34    2   19                                                       
CONECT   35    3   20                                                       
CONECT   36    4   21                                                       
CONECT   37   10   26                                                       
CONECT   38   11   27                                                       
CONECT   39   12   27                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0038951
HETATM    1  C1  UNL     1       5.351   2.539   3.676  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.894   1.498   3.110  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.344   0.450   2.521  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.951   0.477   2.236  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.325  -0.558   1.627  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.856  -0.572   1.277  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.627   0.168   0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.452  -0.416  -1.156  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.984   0.392  -2.201  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.373   0.568  -2.039  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.834   1.897  -2.409  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.213   3.047  -1.978  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.734   4.283  -2.389  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.070   5.439  -1.916  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.043   5.328  -1.081  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.812   4.400  -3.187  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.339   5.643  -3.602  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.475   3.228  -3.650  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.563   3.410  -4.455  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.267   2.234  -4.954  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.924   2.048  -3.215  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.734   0.212  -0.565  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.517  -1.020  -0.674  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.888  -1.787   0.331  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.617  -1.368   1.381  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.978  -1.773   2.561  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.632  -3.135   2.437  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.896  -3.935   2.637  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.676  -5.314   2.542  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.841  -3.549   1.484  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.068  -4.148   1.787  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.996  -2.052   1.439  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.786  -1.679   0.388  1.00  0.00           O  
HETATM   34  C24 UNL     1       3.096  -1.677   1.283  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.423  -1.719   1.549  1.00  0.00           C  
HETATM   36  O11 UNL     1       5.133  -2.929   1.155  1.00  0.00           O  
HETATM   37  C26 UNL     1       4.374  -3.933   0.537  1.00  0.00           C  
HETATM   38  C27 UNL     1       5.060  -0.681   2.159  1.00  0.00           C  
HETATM   39  O12 UNL     1       6.429  -0.792   2.404  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.552   3.315   3.928  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.894   2.417   4.678  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.108   3.192   3.112  1.00  0.00           H  
HETATM   43  H4  UNL     1       2.392   1.362   2.516  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.563  -1.629   1.265  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.340  -0.084   2.125  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.020   1.197   0.133  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.530  -0.330  -0.982  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.197  -1.469  -1.325  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.837  -0.216  -2.724  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.652   3.051  -1.338  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.948   4.938  -1.548  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.775   4.755  -0.149  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.306   6.375  -0.742  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.913   6.507  -3.312  1.00  0.00           H  
HETATM   55  H16 UNL     1      -4.733   1.733  -4.084  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.498   1.530  -5.366  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.998   2.517  -5.734  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.417   1.133  -3.552  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.297   1.103  -0.219  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.414  -0.800  -1.347  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.906  -1.695  -1.386  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.850  -0.302   1.470  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.311  -3.315   1.379  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.846  -3.403   3.150  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.369  -3.708   3.619  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.003  -5.671   1.702  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.408  -3.961   0.559  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.757  -3.922   1.107  1.00  0.00           H  
HETATM   69  H30 UNL     1      -4.456  -1.747   2.395  1.00  0.00           H  
HETATM   70  H31 UNL     1      -4.410  -1.752  -0.507  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.578  -2.477   0.807  1.00  0.00           H  
HETATM   72  H33 UNL     1       5.023  -4.764   0.168  1.00  0.00           H  
HETATM   73  H34 UNL     1       3.685  -4.403   1.284  1.00  0.00           H  
HETATM   74  H35 UNL     1       3.779  -3.608  -0.332  1.00  0.00           H  
HETATM   75  H36 UNL     1       6.975  -0.096   2.849  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   34   34
CONECT    6    7   44   45
CONECT    7    8   22   46
CONECT    8    9   47   48
CONECT    9   10
CONECT   10   11   22   49
CONECT   11   12   12   21
CONECT   12   13   50
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   51   52   53
CONECT   16   17   18
CONECT   17   54
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   55   56   57
CONECT   21   58
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25
CONECT   25   26   32   62
CONECT   26   27
CONECT   27   28   63   64
CONECT   28   29   30   65
CONECT   29   66
CONECT   30   31   32   67
CONECT   31   68
CONECT   32   33   69
CONECT   33   70
CONECT   34   35   71
CONECT   35   36   38   38
CONECT   36   37
CONECT   37   72   73   74
CONECT   38   39
CONECT   39   75
END

HMDB0038951
     RDKit          3D
Prupaside
 75 78  0  0  0  0  0  0  0  0999 V2000
    5.3513    2.5385    3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.4981    3.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.4503    2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.4774    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.5576    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.5718    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.1676    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.4158   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.3920   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5681   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.8968   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    3.0468   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    4.2833   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    5.4388   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    5.3276   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.4001   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    5.6434   -3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    3.2276   -3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    3.4103   -4.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.2340   -4.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.0476   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.2120   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -1.0198   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.7868    0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.3682    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7733    2.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -3.1350    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -3.9349    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -5.3137    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -3.5485    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -4.1475    1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -2.0516    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.6793    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.6773    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -1.7195    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -2.9286    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -3.9327    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.6813    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -0.7919    2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    3.3150    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    2.4174    4.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    3.1920    3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.3616    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.6289    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.0837    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.1975    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.3305   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.4691   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.2162   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    3.0513   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    4.9377   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    4.7548   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.3754   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    6.5074   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    1.7335   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5300   -5.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    2.5171   -5.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    1.1328   -3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.1029   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.8003   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.6955   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.3016    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -3.3151    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.4031    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.7078    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -5.6709    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.9610    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -3.9220    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -1.7469    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.7516   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.4769    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.7637    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -4.4029    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -3.6075   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -0.0963    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 22  7  1  0
 32 25  1  0
 21 11  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₁₂

Average Molecular Weight

552.5675

Monoisotopic Molecular Weight

552.220676616

IUPAC Name

2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxane-3,4,5-triol

Traditional Name

2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

126882-52-8

SMILES

COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3

InChI Key

GLRJVMYTCIKGGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
7,9p-epoxylignan
Tetrahydrofuran lignan
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038951)
Cytoplasm (HMDB: HMDB0038951)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038951)

Source

Exogenous

Exogenous (HMDB: HMDB0038951)

Food

Food (HMDB: HMDB0038951)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038951)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038951)

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	41.65 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	0.31 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.85	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.57 m³·mol⁻¹	ChemAxon
Polarizability	56.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.551	31661259
DarkChem	[M-H]-	218.059	31661259
DeepCCS	[M+H]+	220.45	30932474
DeepCCS	[M-H]-	218.092	30932474
DeepCCS	[M-2H]-	250.978	30932474
DeepCCS	[M+Na]+	226.817	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	226.8	32859911
AllCCS	[M+Na-2H]-	229.0	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.89 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3636 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	64.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2222.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	169.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	379.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	415.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	180.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	907.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1042.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	67.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prupaside	COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	5462.9	Standard polar	33892256
Prupaside	COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4435.9	Standard non polar	33892256
Prupaside	COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4663.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prupaside,1TMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4433.0	Semi standard non polar	33892256
Prupaside,1TMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4380.7	Semi standard non polar	33892256
Prupaside,1TMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4390.4	Semi standard non polar	33892256
Prupaside,1TMS,isomer #4	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O	4477.1	Semi standard non polar	33892256
Prupaside,1TMS,isomer #5	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O	4467.4	Semi standard non polar	33892256
Prupaside,2TMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4313.9	Semi standard non polar	33892256
Prupaside,2TMS,isomer #10	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4319.8	Semi standard non polar	33892256
Prupaside,2TMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4245.8	Semi standard non polar	33892256
Prupaside,2TMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4306.9	Semi standard non polar	33892256
Prupaside,2TMS,isomer #4	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4299.2	Semi standard non polar	33892256
Prupaside,2TMS,isomer #5	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4269.8	Semi standard non polar	33892256
Prupaside,2TMS,isomer #6	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4247.6	Semi standard non polar	33892256
Prupaside,2TMS,isomer #7	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4254.3	Semi standard non polar	33892256
Prupaside,2TMS,isomer #8	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4287.6	Semi standard non polar	33892256
Prupaside,2TMS,isomer #9	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4273.8	Semi standard non polar	33892256
Prupaside,3TMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4171.0	Semi standard non polar	33892256
Prupaside,3TMS,isomer #10	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4190.2	Semi standard non polar	33892256
Prupaside,3TMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4245.9	Semi standard non polar	33892256
Prupaside,3TMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4210.4	Semi standard non polar	33892256
Prupaside,3TMS,isomer #4	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4239.7	Semi standard non polar	33892256
Prupaside,3TMS,isomer #5	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4161.7	Semi standard non polar	33892256
Prupaside,3TMS,isomer #6	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4240.8	Semi standard non polar	33892256
Prupaside,3TMS,isomer #7	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4186.2	Semi standard non polar	33892256
Prupaside,3TMS,isomer #8	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4172.8	Semi standard non polar	33892256
Prupaside,3TMS,isomer #9	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4175.3	Semi standard non polar	33892256
Prupaside,4TMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4161.8	Semi standard non polar	33892256
Prupaside,4TMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4096.9	Semi standard non polar	33892256
Prupaside,4TMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4178.9	Semi standard non polar	33892256
Prupaside,4TMS,isomer #4	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4158.9	Semi standard non polar	33892256
Prupaside,4TMS,isomer #5	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4111.7	Semi standard non polar	33892256
Prupaside,1TBDMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4713.4	Semi standard non polar	33892256
Prupaside,1TBDMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4660.0	Semi standard non polar	33892256
Prupaside,1TBDMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4684.6	Semi standard non polar	33892256
Prupaside,1TBDMS,isomer #4	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O	4724.6	Semi standard non polar	33892256
Prupaside,1TBDMS,isomer #5	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O	4721.3	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4847.3	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #10	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4840.8	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4805.0	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4860.4	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #4	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4841.5	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #5	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4786.5	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #6	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4782.2	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #7	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4779.1	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #8	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4821.2	Semi standard non polar	33892256
Prupaside,2TBDMS,isomer #9	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4816.5	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #1	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4881.7	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #10	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4886.7	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #2	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4974.8	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #3	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4904.7	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #4	COC1=CC(CC2COC(C3=CC(OC)=C(O)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5008.9	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #5	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4872.6	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #6	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4969.5	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #7	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4891.8	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #8	COC1=CC(CC2COC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4867.9	Semi standard non polar	33892256
Prupaside,3TBDMS,isomer #9	COC1=CC(C2OCC(CC3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4880.2	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 - Prupaside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ur-7902470000-df131de5f54547b462a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-3830029000-4da0c2dffffa8f6f6b20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS ("Prupaside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prupaside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Prupaside 10V, Positive-QTOF	splash10-0udi-0201690000-cc8b401b96557a30d848	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 20V, Positive-QTOF	splash10-0ul0-0754940000-93ea7fc34eec3566b5cf	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 40V, Positive-QTOF	splash10-00xr-0940310000-6e91c6186ff40717d4f2	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 10V, Negative-QTOF	splash10-0udi-2200390000-b5f5cc462a9b9712e696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 20V, Negative-QTOF	splash10-001i-2902450000-eb4c8abd2a363edbbc65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 40V, Negative-QTOF	splash10-0006-9503310000-57125d58dc8006ceeca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 10V, Negative-QTOF	splash10-0udi-0000190000-6b465b9e365235e54b7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 20V, Negative-QTOF	splash10-1029-6102920000-63b6d7442c14b5539517	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 40V, Negative-QTOF	splash10-0079-7009650000-e37676b7a7e488e4574d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 10V, Positive-QTOF	splash10-0uki-0052980000-c04a4e677fb2503596d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 20V, Positive-QTOF	splash10-0uxr-0290220000-4a707aa777862b5eb601	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prupaside 40V, Positive-QTOF	splash10-0fr2-1361900000-e7e03363e6e3e316af46	2021-09-23	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

FDB018431

KNApSAcK ID

C00057004

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

14521034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873021

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 Prupaside (HMDB0038951)

MOL for HMDB0038951 (Prupaside)

3D MOL for HMDB0038951 (Prupaside)

3D SDF for HMDB0038951 (Prupaside)

3D-SDF for HMDB0038951 (Prupaside)

PDB for HMDB0038951 (Prupaside)

3D PDB for HMDB0038951 (Prupaside)

SMILES for HMDB0038951 (Prupaside)

INCHI for HMDB0038951 (Prupaside)

Structure for HMDB0038951 (Prupaside)

3D Structure for HMDB0038951 (Prupaside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra