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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:14 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037469

Secondary Accession Numbers

HMDB37469

Metabolite Identification

Common Name

Spinacetin 3-gentiobioside

Description

Spinacetin 3-gentiobioside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-gentiobioside is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-gentiobioside has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-gentiobioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-gentiobioside.

Structure

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


  Mrv0541 02241211042D          

 47 51  0  0  0  0            999 V2000
    1.4287   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0037469
     RDKit          3D
Spinacetin 3-gentiobioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.4993   -3.9462    2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -4.5538    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211042D          

 47 51  0  0  0  0            999 V2000
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   -3.5711   -3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7140   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4272    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    4.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
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 19 20  2  0  0  0  0
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 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 46  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037469

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3

> <INCHI_KEY>
ZZNVCZGRNCQHCQ-UHFFFAOYSA-N

> <FORMULA>
C29H34O18

> <MOLECULAR_WEIGHT>
670.5695

> <EXACT_MASS>
670.174514284

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
64.12436600976528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.9274481513333335

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.928542975862973

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957618081581264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828816

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
152.63430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037469
     RDKit          3D
Spinacetin 3-gentiobioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.4993   -3.9462    2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -4.5538    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -3.7970    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -2.4462    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.6748    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.2780   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.0702    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.2236    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    1.4358    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    2.7129    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1965    2.8952    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8605   -3.7204   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3553   -0.3877    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4131   -2.1108   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0435   -6.3178    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 17  8  1  0
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 47 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -0.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -1.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.332  -1.541   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.666  -2.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.001  -0.003   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.001  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -2.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.623   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.332  -9.235   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.998  -8.466   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.998  -6.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.664  -6.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.998  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.332  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.332  -6.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.666  -6.929   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.001  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333  -3.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333  -2.311   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -1.541   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.664  -0.005   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.333   0.764   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.333   2.306   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.004   3.078   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.001   4.615   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.335   5.385   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.669   4.618   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001   5.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.615   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.666   5.382   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.329   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.998   0.767   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.995   2.306   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.664   3.076   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.664   4.618   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.001   7.696   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.335   6.926   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.669   7.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.998   6.921   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   7.694   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.329   3.078   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   9.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   24                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24    7   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   26   36   38                                                  
CONECT   38   37   39   46                                                  
CONECT   39   28   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   31   41   43                                                  
CONECT   43   42   44   47                                                  
CONECT   44   33   43   45                                                  
CONECT   45   44                                                            
CONECT   46   38                                                            
CONECT   47   43                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0037469
HETATM    1  C1  UNL     1      -5.499  -3.946   2.680  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.444  -4.554   1.985  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.658  -3.797   1.142  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.861  -2.446   0.957  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.065  -1.675   0.096  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.393  -0.278  -0.070  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.598   0.070   0.412  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.135   1.224   0.399  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.390   1.436   0.931  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.931   2.713   0.888  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.196   2.895   1.433  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.221   3.753   0.316  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.840   4.990   0.319  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.718   5.921   1.378  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.973   3.507  -0.206  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.254   4.560  -0.783  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.397   2.244  -0.177  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.168   2.013  -0.698  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.488   2.911  -1.219  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.615   0.696  -0.654  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.431   0.500  -1.148  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.239   0.298  -1.656  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.613  -0.264  -0.717  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.956  -0.076  -0.845  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.609  -1.052  -1.770  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.940  -0.943  -2.015  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.772  -1.065  -0.927  1.00  0.00           C  
HETATM   28  O10 UNL     1       5.340  -2.355  -1.040  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.261  -2.585  -0.037  1.00  0.00           C  
HETATM   30  C20 UNL     1       5.801  -2.184   1.339  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.659  -2.872   1.739  1.00  0.00           O  
HETATM   32  C21 UNL     1       7.508  -1.847  -0.453  1.00  0.00           C  
HETATM   33  O12 UNL     1       8.462  -2.090   0.542  1.00  0.00           O  
HETATM   34  C22 UNL     1       7.208  -0.407  -0.612  1.00  0.00           C  
HETATM   35  O13 UNL     1       7.747   0.272   0.507  1.00  0.00           O  
HETATM   36  C23 UNL     1       5.789  -0.005  -0.793  1.00  0.00           C  
HETATM   37  O14 UNL     1       5.747   0.726  -2.012  1.00  0.00           O  
HETATM   38  C24 UNL     1       2.446   1.323  -0.996  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.035   1.848   0.148  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.198   2.207  -1.240  1.00  0.00           C  
HETATM   41  O16 UNL     1       1.522   3.484  -1.597  1.00  0.00           O  
HETATM   42  C26 UNL     1       0.444   1.509  -2.314  1.00  0.00           C  
HETATM   43  O17 UNL     1      -0.354   2.286  -3.078  1.00  0.00           O  
HETATM   44  C27 UNL     1      -2.092  -2.349  -0.539  1.00  0.00           C  
HETATM   45  C28 UNL     1      -1.860  -3.720  -0.370  1.00  0.00           C  
HETATM   46  C29 UNL     1      -2.642  -4.444   0.469  1.00  0.00           C  
HETATM   47  O18 UNL     1      -2.449  -5.823   0.670  1.00  0.00           O  
HETATM   48  H1  UNL     1      -5.189  -3.245   3.470  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.179  -4.772   3.075  1.00  0.00           H  
HETATM   50  H3  UNL     1      -6.080  -3.362   1.897  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.670  -1.981   1.511  1.00  0.00           H  
HETATM   52  H5  UNL     1      -6.929   0.606   1.381  1.00  0.00           H  
HETATM   53  H6  UNL     1      -8.722   2.142   1.848  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.672   5.850   1.738  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.948   6.948   0.987  1.00  0.00           H  
HETATM   56  H9  UNL     1      -7.447   5.676   2.207  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.605   5.487  -0.829  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.302  -0.473  -2.511  1.00  0.00           H  
HETATM   59  H12 UNL     1       2.355  -0.388   0.202  1.00  0.00           H  
HETATM   60  H13 UNL     1       2.067  -1.119  -2.765  1.00  0.00           H  
HETATM   61  H14 UNL     1       2.413  -2.111  -1.359  1.00  0.00           H  
HETATM   62  H15 UNL     1       4.153  -1.153  -0.013  1.00  0.00           H  
HETATM   63  H16 UNL     1       6.484  -3.662  -0.007  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.596  -1.104   1.442  1.00  0.00           H  
HETATM   65  H18 UNL     1       6.640  -2.485   2.040  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.566  -2.874   2.743  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.881  -2.327  -1.374  1.00  0.00           H  
HETATM   68  H21 UNL     1       9.280  -1.564   0.438  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.863  -0.036  -1.458  1.00  0.00           H  
HETATM   70  H23 UNL     1       8.723   0.402   0.418  1.00  0.00           H  
HETATM   71  H24 UNL     1       5.521   0.756  -0.034  1.00  0.00           H  
HETATM   72  H25 UNL     1       5.859   0.090  -2.779  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.143   1.469  -1.864  1.00  0.00           H  
HETATM   74  H27 UNL     1       3.779   2.476  -0.101  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.612   2.134  -0.300  1.00  0.00           H  
HETATM   76  H29 UNL     1       1.035   4.172  -1.052  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.218   1.054  -3.008  1.00  0.00           H  
HETATM   78  H31 UNL     1      -0.017   3.211  -3.058  1.00  0.00           H  
HETATM   79  H32 UNL     1      -1.469  -1.886  -1.230  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.061  -4.220  -0.902  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.044  -6.318   1.302  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   44   44
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   52
CONECT   10   11   12   12
CONECT   11   53
CONECT   12   13   15
CONECT   13   14
CONECT   14   54   55   56
CONECT   15   16   17   17
CONECT   16   57
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   42   58
CONECT   23   24
CONECT   24   25   38   59
CONECT   25   26   60   61
CONECT   26   27
CONECT   27   28   36   62
CONECT   28   29
CONECT   29   30   32   63
CONECT   30   31   64   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39   40   73
CONECT   39   74
CONECT   40   41   42   75
CONECT   41   76
CONECT   42   43   77
CONECT   43   78
CONECT   44   45   79
CONECT   45   46   46   80
CONECT   46   47
CONECT   47   81
END

HMDB0037469
     RDKit          3D
Spinacetin 3-gentiobioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.4993   -3.9462    2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -4.5538    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -3.7970    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -2.4462    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.6748    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.2780   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.0702    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.2236    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    1.4358    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    2.7129    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1965    2.8952    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    3.7530    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    4.9896    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    5.9206    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    3.5072   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    4.5595   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.2435   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    2.0129   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    2.9114   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.6965   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.5001   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.2982   -1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.2644   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.0755   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.0518   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -0.9435   -2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -1.0655   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -2.3546   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -2.5845   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -2.1844    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -2.8723    1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -1.8465   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   -2.0902    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -0.4071   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    0.2715    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.0053   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    0.7255   -2.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    1.3226   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.8481    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.2073   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.4838   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.5088   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.2862   -3.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.3495   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -3.7204   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -4.4439    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -5.8234    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888   -3.2447    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -4.7715    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799   -3.3620    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -1.9809    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    0.6064    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7223    2.1423    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    5.8497    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478    6.9481    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469    5.6756    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    5.4874   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.4726   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.3877    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.1192   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -2.1108   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.1531   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -3.6623   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -1.1035    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -2.4854    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -2.8744    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -2.3268   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802   -1.5641    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -0.0361   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    0.4018    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.7561   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    0.0897   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.4694   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    2.4758   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    2.1343   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    4.1717   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0538   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    3.2107   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.8856   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -4.2198   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -6.3178    1.3019 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 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
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 24 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 20  6  2  0
 42 22  1  0
 17  8  1  0
 36 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 22 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
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 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
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 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 47 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside	HMDB
Spinacetin 3-O-glucosyl-(1->6)-glucoside	HMDB

Chemical Formula

C₂₉H₃₄O₁₈

Average Molecular Weight

670.5695

Monoisotopic Molecular Weight

670.174514284

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

101021-29-8

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3

InChI Key

ZZNVCZGRNCQHCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037469)
Cytoplasm (HMDB: HMDB0037469)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037469)

Source

Exogenous

Food

Food (HMDB: HMDB0037469)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037469)

Not Available

Nutrient (HMDB: HMDB0037469)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 194 °C	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	3.76 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	152.63 m³·mol⁻¹	ChemAxon
Polarizability	64.12 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	237.392	30932474
DeepCCS	[M-H]-	235.25	30932474
DeepCCS	[M-2H]-	268.489	30932474
DeepCCS	[M+Na]+	243.292	30932474
AllCCS	[M+H]+	241.5	32859911
AllCCS	[M+H-H2O]+	240.6	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.6	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	243.2	32859911
AllCCS	[M+HCOO]-	246.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-gentiobioside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	6023.7	Standard polar	33892256
Spinacetin 3-gentiobioside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5370.2	Standard non polar	33892256
Spinacetin 3-gentiobioside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5930.6	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 - Spinacetin 3-gentiobioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-4621219000-76ca133ddf20c7fa8ff1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-gentiobioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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 - Spinacetin 3-gentiobioside 10V, Positive-QTOF	splash10-0f6t-0109108000-5151b5ea113d18473e16	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 20V, Positive-QTOF	splash10-0002-0109000000-45290e871684e63a0894	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 40V, Positive-QTOF	splash10-000t-1409000000-bfb5dc90b2bcdcd286da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 10V, Negative-QTOF	splash10-014j-2526029000-f533b819f00ab48ec710	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 20V, Negative-QTOF	splash10-002b-2509002000-36cab67f3d863452b73a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 40V, Negative-QTOF	splash10-002b-2229000000-bf097cf0a8e1345af6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 10V, Negative-QTOF	splash10-014i-0000009000-d4f0e887e9086cb10253	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 20V, Negative-QTOF	splash10-014i-0005009000-a3f1292d4c0383767593	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 40V, Negative-QTOF	splash10-0006-0009000000-f822bc7ccc41518821f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 10V, Positive-QTOF	splash10-0002-0009002000-71e43cff4d5f3b81e7e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 20V, Positive-QTOF	splash10-00dk-0009009000-12fe60be72466f3686bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-gentiobioside 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

361

FooDB ID

FDB016534

KNApSAcK ID

C00005668

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

73822534

PDB ID

Not Available

ChEBI ID

Not Available

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

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

Showing metabocard for Spinacetin 3-gentiobioside (HMDB0037469)

MOL for HMDB0037469 (Spinacetin 3-gentiobioside)

3D MOL for HMDB0037469 (Spinacetin 3-gentiobioside)

3D SDF for HMDB0037469 (Spinacetin 3-gentiobioside)

3D-SDF for HMDB0037469 (Spinacetin 3-gentiobioside)

PDB for HMDB0037469 (Spinacetin 3-gentiobioside)

3D PDB for HMDB0037469 (Spinacetin 3-gentiobioside)

SMILES for HMDB0037469 (Spinacetin 3-gentiobioside)

INCHI for HMDB0037469 (Spinacetin 3-gentiobioside)

Structure for HMDB0037469 (Spinacetin 3-gentiobioside)

3D Structure for HMDB0037469 (Spinacetin 3-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra