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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:17:55 UTC

Update Date

2022-03-07 02:53:46 UTC

HMDB ID

HMDB0033563

Secondary Accession Numbers

HMDB33563

Metabolite Identification

Common Name

Juglone glucoside

Description

Juglone glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Juglone glucoside has been detected, but not quantified in, nuts. This could make juglone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Juglone glucoside.

Structure

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

HMDB0033563
     RDKit          3D
Juglone glucoside
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.2935   -0.4065    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    0.2056   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    1.5918   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.1687   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    1.4970   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0720   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.1076   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5207    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.1929   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.2069   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.5910    0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.5917    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.6841    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.9939    2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.9680   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.0030   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.1529   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    2.2398   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.0774   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2283   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.8295    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.4586    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.8346    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.5218    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.1438   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    3.2064   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.2579    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    1.3859    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.4999    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.5484    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.7820    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    1.9297   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    0.0329   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2621   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.6398   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0124   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.9444   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -2.3827    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -3.4862    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -2.3255    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24  7  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END


  Mrv0541 05061307112D          

 24 26  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033563

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-3-1-2-7-8(18)4-5-9(19)12(7)10/h1-5,11,13-17,20-22H,6H2

> <INCHI_KEY>
AAYYJBZZHJNMEO-UHFFFAOYSA-N

> <FORMULA>
C16H16O8

> <MOLECULAR_WEIGHT>
336.2934

> <EXACT_MASS>
336.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56016976594801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.0773154643333338

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.367231343109172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.749645206014403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346244629

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
80.3085

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033563
     RDKit          3D
Juglone glucoside
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.2935   -0.4065    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    0.2056   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    1.5918   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.1687   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    1.4970   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0720   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.1076   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5207    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.1929   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.2069   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.5910    0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.5917    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.6841    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.9939    2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.9680   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.0030   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.1529   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    2.2398   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.0774   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2283   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.8295    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.4586    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.8346    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.5218    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.1438   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    3.2064   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.2579    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    1.3859    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.4999    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.5484    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.7820    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    1.9297   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    0.0329   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2621   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.6398   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0124   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.9444   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -2.3827    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -3.4862    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -2.3255    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24  7  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1   10                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6   11   17                                                       
CONECT    7    2    8   12                                                  
CONECT    8    4    7   18                                                  
CONECT    9    5   12   19                                                  
CONECT   10    3   12   23                                                  
CONECT   11    6   13   24                                                  
CONECT   12    7    9   10                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   23   24                                                  
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   10   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0033563
HETATM    1  O1  UNL     1      -6.293  -0.406   0.178  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.217   0.206  -0.042  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.236   1.592  -0.490  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.067   2.169  -0.701  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.798   1.497  -0.509  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.693   2.072  -0.718  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.749   0.108  -0.060  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.508  -0.521   0.119  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.374   0.193  -0.135  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.963  -0.207  -0.033  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.561   0.591   0.918  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.931   0.592   0.913  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.555  -0.684   1.404  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.208  -0.994   2.703  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.532   0.968  -0.419  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.446  -0.003  -0.832  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.419   1.153  -1.445  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.664   2.240  -1.093  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.579  -0.077  -1.402  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.318  -1.228  -1.743  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.526  -1.829   0.543  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.748  -2.459   0.772  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.961  -1.835   0.594  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.946  -0.522   0.168  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.162   2.144  -0.651  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.046   3.206  -1.038  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.997  -1.258   0.307  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.253   1.386   1.631  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.670  -0.500   1.414  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.398  -1.548   0.765  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.759  -1.782   2.968  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.083   1.930  -0.393  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.614   0.033  -1.807  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.860   1.262  -2.454  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.967   2.640  -0.226  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.800   0.012  -2.187  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.971  -1.944  -1.144  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.592  -2.383   0.704  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.722  -3.486   1.104  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.911  -2.325   0.772  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    7    8    8   24
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   27
CONECT   11   12
CONECT   12   13   15   28
CONECT   13   14   29   30
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35
CONECT   19   20   36
CONECT   20   37
CONECT   21   22   22   38
CONECT   22   23   39
CONECT   23   24   24   40
END

HMDB0033563
     RDKit          3D
Juglone glucoside
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.2935   -0.4065    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    0.2056   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    1.5918   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.1687   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    1.4970   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0720   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.1076   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5207    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.1929   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.2069   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.5910    0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.5917    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.6841    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.9939    2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.9680   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.0030   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.1529   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    2.2398   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.0774   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2283   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.8295    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.4586    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.8346    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.5218    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    2.1438   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    3.2064   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.2579    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    1.3859    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.4999    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.5484    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.7820    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    1.9297   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    0.0329   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2621   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.6398   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0124   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.9444   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -2.3827    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -3.4862    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -2.3255    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24  7  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-1,4-naphthoquinone	HMDB

Chemical Formula

C₁₆H₁₆O₈

Average Molecular Weight

336.2934

Monoisotopic Molecular Weight

336.084517488

IUPAC Name

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

Traditional Name

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

CAS Registry Number

22427-35-6

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H16O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-3-1-2-7-8(18)4-5-9(19)12(7)10/h1-5,11,13-17,20-22H,6H2

InChI Key

AAYYJBZZHJNMEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Naphthoquinone
O-glycosyl compound
Naphthalene
Aryl ketone
Quinone
Monosaccharide
Oxane
Benzenoid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033563)
Cytoplasm (HMDB: HMDB0033563)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033563)

Source

Exogenous

Exogenous (HMDB: HMDB0033563)

Food

Food (HMDB: HMDB0033563)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0033563)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033563)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.31 m³·mol⁻¹	ChemAxon
Polarizability	31.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.247	31661259
DarkChem	[M-H]-	175.138	31661259
DeepCCS	[M+H]+	173.296	30932474
DeepCCS	[M-H]-	170.938	30932474
DeepCCS	[M-2H]-	204.862	30932474
DeepCCS	[M+Na]+	180.089	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.2	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.	4.19 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5611 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	115.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1420.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	285.1 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	355.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	334.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	676.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	306.3 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	1068.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	339.4 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	222.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Juglone glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	4400.8	Standard polar	33892256
Juglone glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	3028.6	Standard non polar	33892256
Juglone glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	3253.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Juglone glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	3164.0	Semi standard non polar	33892256
Juglone glucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C=CC3=O)OC(CO)C(O)C1O	3153.3	Semi standard non polar	33892256
Juglone glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C1O	3154.8	Semi standard non polar	33892256
Juglone glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C1O	3162.3	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C(O)C1O	3114.2	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O[Si](C)(C)C)C1O	3127.9	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O[Si](C)(C)C	3118.6	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C1O	3080.9	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C=CC3=O)OC(CO)C(O)C1O[Si](C)(C)C	3086.2	Semi standard non polar	33892256
Juglone glucoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C1O[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Juglone glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3069.0	Semi standard non polar	33892256
Juglone glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3092.9	Semi standard non polar	33892256
Juglone glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3066.4	Semi standard non polar	33892256
Juglone glucoside,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3046.6	Semi standard non polar	33892256
Juglone glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3055.1	Semi standard non polar	33892256
Juglone glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	3407.4	Semi standard non polar	33892256
Juglone glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C=CC3=O)OC(CO)C(O)C1O	3423.2	Semi standard non polar	33892256
Juglone glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C1O	3423.2	Semi standard non polar	33892256
Juglone glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C1O	3432.7	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3634.6	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3630.3	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3637.0	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3629.3	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C=CC3=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3643.2	Semi standard non polar	33892256
Juglone glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3610.8	Semi standard non polar	33892256
Juglone glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3825.9	Semi standard non polar	33892256
Juglone glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3853.7	Semi standard non polar	33892256
Juglone glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3825.4	Semi standard non polar	33892256
Juglone glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.5	Semi standard non polar	33892256
Juglone glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4015.5	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 - Juglone glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-9847000000-52a763e11a9ede1084fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juglone glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0r6r-2311239000-a31ce9254f33dc513531	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juglone glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juglone glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 10V, Positive-QTOF	splash10-004r-0908000000-ae50db6dd9b78f7e64f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 20V, Positive-QTOF	splash10-004i-0911000000-1966de8c16f84aa590d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 40V, Positive-QTOF	splash10-00b9-3900000000-bb6301b22cab76cb04c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 10V, Negative-QTOF	splash10-0079-1619000000-5e5d0b12d4c244df0983	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 20V, Negative-QTOF	splash10-00di-1911000000-0b8dc63c5a6679d524ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 40V, Negative-QTOF	splash10-00di-3900000000-06146f8e112e0208392a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 10V, Negative-QTOF	splash10-0079-0509000000-ae0765cc443afe8007c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 20V, Negative-QTOF	splash10-05fr-2913000000-bc0b97e3cc10b1c96c07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 40V, Negative-QTOF	splash10-05fv-3900000000-2390203e258ae11ff827	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 10V, Positive-QTOF	splash10-002r-0609000000-ac6a4a20fbef57c59716	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 20V, Positive-QTOF	splash10-004i-1957000000-5981a1e3d44afe12bfab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglone glucoside 40V, Positive-QTOF	splash10-004i-7920000000-2ccdadd0d8928ba99eec	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Not Available

FooDB ID

FDB011633

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751456

PDB ID

Not Available

ChEBI ID

175269

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 Juglone glucoside (HMDB0033563)

MOL for HMDB0033563 (Juglone glucoside)

3D MOL for HMDB0033563 (Juglone glucoside)

3D SDF for HMDB0033563 (Juglone glucoside)

3D-SDF for HMDB0033563 (Juglone glucoside)

PDB for HMDB0033563 (Juglone glucoside)

3D PDB for HMDB0033563 (Juglone glucoside)

SMILES for HMDB0033563 (Juglone glucoside)

INCHI for HMDB0033563 (Juglone glucoside)

Structure for HMDB0033563 (Juglone glucoside)

3D Structure for HMDB0033563 (Juglone glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra