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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:39 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038929

Secondary Accession Numbers

HMDB38929

Metabolite Identification

Common Name

Ramontoside

Description

Ramontoside 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. Ramontoside has been detected, but not quantified in, fruits and herbs and spices. This could make ramontoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ramontoside.

Structure

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


  Mrv0541 05061310442D          

 50 56  0  0  0  0            999 V2000
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
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 48 33  1  0  0  0  0
 49 23  1  0  0  0  0
 49 33  1  0  0  0  0
 50 29  1  0  0  0  0
 50 34  1  0  0  0  0
M  END

HMDB0038929
     RDKit          3D
Ramontoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.5052    4.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.0642    4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    0.0642    2.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.4840    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.4767    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    0.9003   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.3631   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310442D          

 50 56  0  0  0  0            999 V2000
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038929

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3

> <INCHI_KEY>
DDUSFSKGAHCYFG-UHFFFAOYSA-N

> <FORMULA>
C34H38O16

> <MOLECULAR_WEIGHT>
702.6559

> <EXACT_MASS>
702.215985168

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62593445232186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.046662025000001

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19590071613823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209859646808576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639042637

> <JCHEM_POLAR_SURFACE_AREA>
199.51999999999995

> <JCHEM_REFRACTIVITY>
166.9961

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038929
     RDKit          3D
Ramontoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.5052    4.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.0642    4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    0.0642    2.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.4840    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.4767    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    0.9003   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.3631   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.6528   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.5122   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.4273   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    0.3167   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.4932    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -0.8626   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 34 78  1  0
 35 79  1  0
 38 80  1  0
 40 81  1  0
 40 82  1  0
 43 83  1  0
 46 84  1  0
 46 85  1  0
 46 86  1  0
 50 87  1  0
 50 88  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      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -2.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.776  -4.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -3.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.591  15.163   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.259  15.163   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.926  10.543   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.259   1.303   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.924   9.003   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.244  -4.823   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.402  -3.578   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   14                                                       
CONECT    6    5   18                                                       
CONECT    7   14   21                                                       
CONECT    8   15   19                                                       
CONECT    9   16   20                                                       
CONECT   10   22   35                                                       
CONECT   11   17   44                                                       
CONECT   12   23   45                                                       
CONECT   13   46   47                                                       
CONECT   14    5    7   24                                                  
CONECT   15    8   16   24                                                  
CONECT   16    9   15   29                                                  
CONECT   17   11   25   29                                                  
CONECT   18    6   21   46                                                  
CONECT   19    8   20   40                                                  
CONECT   20    9   19   41                                                  
CONECT   21    7   18   47                                                  
CONECT   22   10   26   48                                                  
CONECT   23   12   30   49                                                  
CONECT   24   14   15   25                                                  
CONECT   25   17   24   32                                                  
CONECT   26   22   27   36                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   33   38                                                  
CONECT   29   16   17   50                                                  
CONECT   30   23   31   42                                                  
CONECT   31   30   34   43                                                  
CONECT   32   25   39   44                                                  
CONECT   33   28   48   49                                                  
CONECT   34   31   45   50                                                  
CONECT   35   10                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   32                                                            
CONECT   40    1   19                                                       
CONECT   41    2   20                                                       
CONECT   42    3   30                                                       
CONECT   43    4   31                                                       
CONECT   44   11   32                                                       
CONECT   45   12   34                                                       
CONECT   46   13   18                                                       
CONECT   47   13   21                                                       
CONECT   48   22   33                                                       
CONECT   49   23   33                                                       
CONECT   50   29   34                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0038929
HETATM    1  C1  UNL     1       1.223   0.505   4.667  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.496   0.064   4.280  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.949   0.064   2.970  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.216   0.484   1.884  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.685   0.477   0.573  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.899   0.900  -0.477  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.625   1.363  -0.304  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.569   0.653  -0.266  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.126   0.512  -1.563  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.179  -0.427  -1.401  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.416   0.317  -0.873  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.062  -0.493   0.013  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.346  -0.863  -0.317  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.179  -0.238   0.650  1.00  0.00           O  
HETATM   15  C10 UNL     1      -7.508  -0.283   0.242  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.812   1.086  -0.382  1.00  0.00           C  
HETATM   17  O6  UNL     1      -7.597   2.036   0.629  1.00  0.00           O  
HETATM   18  C12 UNL     1      -7.777  -1.319  -0.797  1.00  0.00           C  
HETATM   19  O7  UNL     1      -9.168  -1.580  -0.744  1.00  0.00           O  
HETATM   20  C13 UNL     1      -7.047  -2.601  -0.567  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.121  -3.322  -1.780  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.610  -2.326  -0.196  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.450  -2.772   1.120  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.848   1.572  -0.239  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.304   2.314  -1.280  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.775   3.603  -1.374  1.00  0.00           C  
HETATM   27  C17 UNL     1      -1.621   1.174   0.629  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.027   0.358   1.661  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.998   0.995   2.899  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.413   0.863  -1.773  1.00  0.00           C  
HETATM   31  C20 UNL     1       3.680   0.415  -2.008  1.00  0.00           C  
HETATM   32  C21 UNL     1       4.437  -0.001  -0.929  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.809  -0.471  -1.162  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.064  -1.726  -1.647  1.00  0.00           C  
HETATM   35  C24 UNL     1       7.364  -2.128  -1.849  1.00  0.00           C  
HETATM   36  C25 UNL     1       8.435  -1.287  -1.570  1.00  0.00           C  
HETATM   37  C26 UNL     1       8.135  -0.033  -1.083  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.841   0.379  -0.878  1.00  0.00           C  
HETATM   39  O12 UNL     1       9.349   0.624  -0.879  1.00  0.00           O  
HETATM   40  C28 UNL     1      10.421  -0.135  -1.417  1.00  0.00           C  
HETATM   41  O13 UNL     1       9.818  -1.400  -1.665  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.976   0.014   0.368  1.00  0.00           C  
HETATM   43  C30 UNL     1       4.758  -0.419   1.423  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.246  -0.392   2.700  1.00  0.00           C  
HETATM   45  O14 UNL     1       5.047  -0.831   3.741  1.00  0.00           O  
HETATM   46  C32 UNL     1       6.355  -1.298   3.513  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.993   0.476  -3.430  1.00  0.00           C  
HETATM   48  O15 UNL     1       5.055   0.145  -3.994  1.00  0.00           O  
HETATM   49  O16 UNL     1       2.879   0.973  -4.037  1.00  0.00           O  
HETATM   50  C34 UNL     1       1.844   1.239  -3.116  1.00  0.00           C  
HETATM   51  H1  UNL     1       1.154   1.589   4.455  1.00  0.00           H  
HETATM   52  H2  UNL     1       0.994   0.271   5.724  1.00  0.00           H  
HETATM   53  H3  UNL     1       0.478   0.011   3.976  1.00  0.00           H  
HETATM   54  H4  UNL     1       1.208   0.843   2.067  1.00  0.00           H  
HETATM   55  H5  UNL     1      -0.315  -0.414  -0.010  1.00  0.00           H  
HETATM   56  H6  UNL     1      -1.839  -1.188  -0.673  1.00  0.00           H  
HETATM   57  H7  UNL     1      -2.401  -0.934  -2.343  1.00  0.00           H  
HETATM   58  H8  UNL     1      -4.010   0.593  -1.736  1.00  0.00           H  
HETATM   59  H9  UNL     1      -5.708  -0.488  -1.273  1.00  0.00           H  
HETATM   60  H10 UNL     1      -8.172  -0.371   1.109  1.00  0.00           H  
HETATM   61  H11 UNL     1      -7.042   1.315  -1.155  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.824   1.121  -0.787  1.00  0.00           H  
HETATM   63  H13 UNL     1      -7.139   1.636   1.412  1.00  0.00           H  
HETATM   64  H14 UNL     1      -7.614  -0.902  -1.819  1.00  0.00           H  
HETATM   65  H15 UNL     1      -9.663  -1.111  -1.449  1.00  0.00           H  
HETATM   66  H16 UNL     1      -7.574  -3.194   0.211  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.322  -3.018  -2.313  1.00  0.00           H  
HETATM   68  H18 UNL     1      -4.977  -2.943  -0.896  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.979  -3.603   1.213  1.00  0.00           H  
HETATM   70  H20 UNL     1      -3.559   2.182   0.302  1.00  0.00           H  
HETATM   71  H21 UNL     1      -3.859   3.685  -1.530  1.00  0.00           H  
HETATM   72  H22 UNL     1      -2.461   4.163  -0.451  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.216   4.074  -2.233  1.00  0.00           H  
HETATM   74  H24 UNL     1      -1.323   2.157   1.071  1.00  0.00           H  
HETATM   75  H25 UNL     1      -2.319   0.322   3.719  1.00  0.00           H  
HETATM   76  H26 UNL     1      -2.828   1.767   2.825  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.093   1.576   3.096  1.00  0.00           H  
HETATM   78  H28 UNL     1       5.269  -2.440  -1.888  1.00  0.00           H  
HETATM   79  H29 UNL     1       7.560  -3.121  -2.234  1.00  0.00           H  
HETATM   80  H30 UNL     1       6.688   1.406  -0.483  1.00  0.00           H  
HETATM   81  H31 UNL     1      10.851   0.302  -2.338  1.00  0.00           H  
HETATM   82  H32 UNL     1      11.171  -0.280  -0.617  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.758  -0.770   1.211  1.00  0.00           H  
HETATM   84  H34 UNL     1       6.395  -2.046   2.680  1.00  0.00           H  
HETATM   85  H35 UNL     1       7.017  -0.467   3.208  1.00  0.00           H  
HETATM   86  H36 UNL     1       6.778  -1.772   4.419  1.00  0.00           H  
HETATM   87  H37 UNL     1       0.983   0.533  -3.278  1.00  0.00           H  
HETATM   88  H38 UNL     1       1.454   2.253  -3.155  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   54
CONECT    5    6    6   42
CONECT    6    7   30
CONECT    7    8
CONECT    8    9   27   55
CONECT    9   10
CONECT   10   11   56   57
CONECT   11   12   24   58
CONECT   12   13
CONECT   13   14   22   59
CONECT   14   15
CONECT   15   16   18   60
CONECT   16   17   61   62
CONECT   17   63
CONECT   18   19   20   64
CONECT   19   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   68
CONECT   23   69
CONECT   24   25   27   70
CONECT   25   26
CONECT   26   71   72   73
CONECT   27   28   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   31   50
CONECT   31   32   47
CONECT   32   33   42   42
CONECT   33   34   34   38
CONECT   34   35   78
CONECT   35   36   36   79
CONECT   36   37   41
CONECT   37   38   38   39
CONECT   38   80
CONECT   39   40
CONECT   40   41   81   82
CONECT   42   43
CONECT   43   44   44   83
CONECT   44   45
CONECT   45   46
CONECT   46   84   85   86
CONECT   47   48   48   49
CONECT   49   50
CONECT   50   87   88
END

HMDB0038929
     RDKit          3D
Ramontoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.5052    4.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.0642    4.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    0.0642    2.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.4840    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.4767    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    0.9003   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.3631   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.6528   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.5122   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.4273   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    0.3167   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.4932    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -0.8626   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786   -0.2375    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2829    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119    1.0862   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5966    2.0360    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7768   -1.3191   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683   -1.5796   -0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0467   -2.6008   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -3.3215   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -2.3258   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -2.7717    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.5717   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.3140   -1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    3.6033   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.1736    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    0.3580    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.9948    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.8632   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.4149   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -0.0011   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -0.4706   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -1.7255   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -2.1280   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352   -1.2870   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -0.0333   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.3788   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3492    0.6242   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4207   -0.1346   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184   -1.4002   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.0144    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -0.4189    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -0.3917    2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.8312    3.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -1.2978    3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    0.4759   -3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.1450   -3.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    0.9732   -4.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.2391   -3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.5894    4.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.2707    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    0.0108    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.8428    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.4143   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.1880   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.9336   -2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    0.5929   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.4881   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718   -0.3713    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    1.3148   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8237    1.1207   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    1.6362    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6139   -0.9021   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6634   -1.1111   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742   -3.1943    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -3.0182   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -2.9432   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -3.6033    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.1822    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    3.6854   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    4.1632   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    4.0745   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    2.1572    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.3217    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    1.7670    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.5764    3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.4397   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -3.1210   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    1.4055   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507    0.3018   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1712   -0.2801   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -0.7704    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -2.0462    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168   -0.4671    3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -1.7716    4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    0.5331   -3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.2534   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diphyllin-4-O-glucopyranosyl(1-4)-2,3-di-O-methylxylopyranoside	HMDB
Ramontoside	MeSH

Chemical Formula

C₃₄H₃₈O₁₆

Average Molecular Weight

702.6559

Monoisotopic Molecular Weight

702.215985168

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

CAS Registry Number

133882-75-4

SMILES

COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3

InChI Key

DDUSFSKGAHCYFG-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
Lignan lactone
Arylnaphthalene lignan skeleton
Phenolic glycoside
Naphthofuran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Phthalide
Isobenzofuranone
Isocoumaran
Benzodioxole
Anisole
Alkyl aryl ether
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Organoheterocyclic compound
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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: HMDB0038929)
Cytoplasm (HMDB: HMDB0038929)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038929)

Source

Exogenous

Food

Food (HMDB: HMDB0038929)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038929)

Not Available

Nutrient (HMDB: HMDB0038929)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	42.66 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	0.55 g/L	ALOGPS
logP	1.41	ALOGPS
logP	1.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	7	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]+	260.133	31661259
DarkChem	[M-H]-	246.552	31661259
DeepCCS	[M-2H]-	295.631	30932474
DeepCCS	[M+Na]+	269.82	30932474
AllCCS	[M+H]+	250.2	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	250.7	32859911
AllCCS	[M+Na]+	250.9	32859911
AllCCS	[M-H]-	241.5	32859911
AllCCS	[M+Na-2H]-	244.7	32859911
AllCCS	[M+HCOO]-	248.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ramontoside	COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O	5834.5	Standard polar	33892256
Ramontoside	COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O	5127.1	Standard non polar	33892256
Ramontoside	COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O	5646.4	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 - Ramontoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6423019000-8d82987f081bb63c7f92	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_4) - 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 - Ramontoside 10V, Positive-QTOF	splash10-001i-0209073200-e36d716dd1b61e18b6c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 20V, Positive-QTOF	splash10-001i-0109030000-e52e448d66d2ffdc5be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 40V, Positive-QTOF	splash10-001i-0309010000-b326e0ebb03dbbd119e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 10V, Negative-QTOF	splash10-0fb9-3718095700-ae613c7d787e6adbcddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 20V, Negative-QTOF	splash10-01t9-1609152000-c66693f8f586b0dc755f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 40V, Negative-QTOF	splash10-01t9-5509010000-13fe6e598a9bbca1a52a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 10V, Positive-QTOF	splash10-0udi-0001013900-de87f3717e11f9ed237d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 20V, Positive-QTOF	splash10-0f7o-0504397500-fbc3ecbbb896911a74d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 40V, Positive-QTOF	splash10-0002-4309031000-e56664eb002ea15c1a41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 10V, Negative-QTOF	splash10-0udi-0000073900-ef36a54c010776339852	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 20V, Negative-QTOF	splash10-0pi9-4103039300-18da6792eb7cf6a8e423	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramontoside 40V, Negative-QTOF	splash10-054k-5409123000-4e4fe4b18574977b2e4e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018397

KNApSAcK ID

C00057026

Chemspider ID

26502843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14825498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872781

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 Ramontoside (HMDB0038929)

MOL for HMDB0038929 (Ramontoside)

3D MOL for HMDB0038929 (Ramontoside)

3D SDF for HMDB0038929 (Ramontoside)

3D-SDF for HMDB0038929 (Ramontoside)

PDB for HMDB0038929 (Ramontoside)

3D PDB for HMDB0038929 (Ramontoside)

SMILES for HMDB0038929 (Ramontoside)

INCHI for HMDB0038929 (Ramontoside)

Structure for HMDB0038929 (Ramontoside)

3D Structure for HMDB0038929 (Ramontoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra