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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:10 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030334

Secondary Accession Numbers

HMDB30334

Metabolite Identification

Common Name

2-Feruloyl-1-sinapoylgentiobiose

Description

2-Feruloyl-1-sinapoylgentiobiose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 2-Feruloyl-1-sinapoylgentiobiose is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). 2-Feruloyl-1-sinapoylgentiobiose has also been detected, but not quantified in, brassicas. This could make 2-feruloyl-1-sinapoylgentiobiose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Feruloyl-1-sinapoylgentiobiose.

Structure

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

  Mrv0541 05061305102D          

 51 54  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  4  2  0  0  0  0
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 50 31  1  0  0  0  0
 51 24  1  0  0  0  0
 51 33  1  0  0  0  0
M  END

HMDB0030334
     RDKit          3D
2-Feruloyl-1-sinapoylgentiobiose
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.9390    0.2862   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    0.2873   -3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305102D          

 51 54  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  6  2  0  0  0  0
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 51 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030334

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+

> <INCHI_KEY>
QYKVHEQRAXPEEL-XVYDYJIPSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.6599

> <EXACT_MASS>
724.221464476

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.8052693572842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.28426213200000017

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.966527827906722

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.186297828852574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
170.82350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030334
     RDKit          3D
2-Feruloyl-1-sinapoylgentiobiose
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.9390    0.2862   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    0.2873   -3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    0.5621   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    0.8246   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    1.0976   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.3719    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.6312    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.8974    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.1353    3.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.9095    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    2.1718    1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    1.0271    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.0287    0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -1.2859    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.4671    2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.3679    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -3.5747    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.6612    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -5.8936    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7258   -8.4415    2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -6.8492   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -7.9163   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307   -4.5551   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.2993    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    2.4278   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0207    1.6006   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4272    1.6713   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4816    2.7885    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9230    5.1429    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.9769    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    4.2018    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    3.6104    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.7647   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    3.5066    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    3.8822    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.1079    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    0.8489    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    0.5770   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    0.3184   -1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1823   -0.4045   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3566   -2.1507   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.7552    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -6.0593    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2161   -4.5503   -4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -3.7762   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -3.6368   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -3.6116   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1159    0.3349   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  3  1  0
 46 11  1  0
 28 18  1  0
 42 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
 11 58  1  0
 12 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 51 91  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   44                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4    7   15                                                       
CONECT    5    8   15                                                       
CONECT    6    9   16                                                       
CONECT    7    4   17                                                       
CONECT    8    5   23                                                       
CONECT    9    6   24                                                       
CONECT   10   15   18                                                       
CONECT   11   16   19                                                       
CONECT   12   16   20                                                       
CONECT   13   21   34                                                       
CONECT   14   22   47                                                       
CONECT   15    4    5   10                                                  
CONECT   16    6   11   12                                                  
CONECT   17    7   18   35                                                  
CONECT   18   10   17   44                                                  
CONECT   19   11   25   45                                                  
CONECT   20   12   25   46                                                  
CONECT   21   13   26   48                                                  
CONECT   22   14   27   49                                                  
CONECT   23    8   36   50                                                  
CONECT   24    9   37   51                                                  
CONECT   25   19   20   38                                                  
CONECT   26   21   28   39                                                  
CONECT   27   22   29   40                                                  
CONECT   28   26   30   41                                                  
CONECT   29   27   31   42                                                  
CONECT   30   28   32   43                                                  
CONECT   31   29   33   50                                                  
CONECT   32   30   47   48                                                  
CONECT   33   31   49   51                                                  
CONECT   34   13                                                            
CONECT   35   17                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44    1   18                                                       
CONECT   45    2   19                                                       
CONECT   46    3   20                                                       
CONECT   47   14   32                                                       
CONECT   48   21   32                                                       
CONECT   49   22   33                                                       
CONECT   50   23   31                                                       
CONECT   51   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0030334
HETATM    1  C1  UNL     1       5.939   0.286  -4.167  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.121   0.287  -3.356  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.947   0.562  -2.008  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.717   0.825  -1.453  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.539   1.098  -0.118  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.223   1.372   0.416  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.938   1.631   1.677  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.577   1.897   2.135  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.352   2.135   3.353  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.478   1.909   1.305  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.141   2.172   1.768  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.722   1.027   1.421  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.012  -0.029   0.806  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.116  -1.286   1.379  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.471  -1.467   2.479  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.866  -2.368   0.754  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.980  -3.575   1.259  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.728  -4.661   0.643  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.727  -5.894   1.288  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.405  -6.987   0.793  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.428  -8.224   1.400  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.726  -8.441   2.611  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.121  -6.849  -0.407  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.803  -7.916  -0.923  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.131  -5.639  -1.055  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.825  -5.495  -2.224  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.916  -4.314  -2.969  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.431  -4.555  -0.519  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.884   1.299   0.726  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.863   2.356  -0.131  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.200   2.428  -0.852  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.165   2.587   0.126  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.464   2.674  -0.390  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.144   1.568   0.109  1.00  0.00           O  
HETATM   35  C24 UNL     1      -7.501   1.627   0.006  1.00  0.00           C  
HETATM   36  C25 UNL     1      -8.021   1.601  -1.412  1.00  0.00           C  
HETATM   37  O12 UNL     1      -9.427   1.671  -1.309  1.00  0.00           O  
HETATM   38  C26 UNL     1      -8.095   2.815   0.692  1.00  0.00           C  
HETATM   39  O13 UNL     1      -9.482   2.789   0.635  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.526   4.056   0.019  1.00  0.00           C  
HETATM   41  O14 UNL     1      -7.923   5.143   0.811  1.00  0.00           O  
HETATM   42  C28 UNL     1      -6.034   3.977   0.104  1.00  0.00           C  
HETATM   43  O15 UNL     1      -5.630   4.202   1.424  1.00  0.00           O  
HETATM   44  C29 UNL     1      -1.629   3.610   0.687  1.00  0.00           C  
HETATM   45  O16 UNL     1      -1.706   4.765  -0.089  1.00  0.00           O  
HETATM   46  C30 UNL     1      -0.228   3.507   1.219  1.00  0.00           C  
HETATM   47  O17 UNL     1       0.625   3.882   0.167  1.00  0.00           O  
HETATM   48  C31 UNL     1       6.644   1.108   0.695  1.00  0.00           C  
HETATM   49  C32 UNL     1       7.891   0.849   0.167  1.00  0.00           C  
HETATM   50  C33 UNL     1       8.040   0.577  -1.182  1.00  0.00           C  
HETATM   51  O18 UNL     1       9.321   0.318  -1.685  1.00  0.00           O  
HETATM   52  H1  UNL     1       6.258  -0.006  -5.185  1.00  0.00           H  
HETATM   53  H2  UNL     1       5.499   1.312  -4.127  1.00  0.00           H  
HETATM   54  H3  UNL     1       5.182  -0.405  -3.740  1.00  0.00           H  
HETATM   55  H4  UNL     1       4.862   0.804  -2.146  1.00  0.00           H  
HETATM   56  H5  UNL     1       3.379   1.371  -0.270  1.00  0.00           H  
HETATM   57  H6  UNL     1       4.742   1.645   2.389  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.255   2.319   2.885  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.106   0.583   2.393  1.00  0.00           H  
HETATM   60  H9  UNL     1       1.357  -2.151  -0.181  1.00  0.00           H  
HETATM   61  H10 UNL     1       0.474  -3.755   2.204  1.00  0.00           H  
HETATM   62  H11 UNL     1       1.187  -6.059   2.223  1.00  0.00           H  
HETATM   63  H12 UNL     1       2.195  -7.935   3.466  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.679  -8.079   2.523  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.669  -9.536   2.815  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.801  -8.818  -0.446  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.216  -4.550  -4.029  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.959  -3.776  -2.998  1.00  0.00           H  
HETATM   69  H18 UNL     1       4.687  -3.637  -2.548  1.00  0.00           H  
HETATM   70  H19 UNL     1       2.444  -3.612  -1.037  1.00  0.00           H  
HETATM   71  H20 UNL     1      -1.019   2.316  -0.870  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.206   3.297  -1.551  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.363   1.496  -1.411  1.00  0.00           H  
HETATM   74  H23 UNL     1      -5.390   2.599  -1.483  1.00  0.00           H  
HETATM   75  H24 UNL     1      -7.910   0.722   0.509  1.00  0.00           H  
HETATM   76  H25 UNL     1      -7.631   2.421  -2.025  1.00  0.00           H  
HETATM   77  H26 UNL     1      -7.799   0.647  -1.935  1.00  0.00           H  
HETATM   78  H27 UNL     1      -9.811   2.329  -1.942  1.00  0.00           H  
HETATM   79  H28 UNL     1      -7.714   2.837   1.735  1.00  0.00           H  
HETATM   80  H29 UNL     1      -9.797   2.251   1.398  1.00  0.00           H  
HETATM   81  H30 UNL     1      -7.928   4.200  -0.992  1.00  0.00           H  
HETATM   82  H31 UNL     1      -8.759   5.547   0.442  1.00  0.00           H  
HETATM   83  H32 UNL     1      -5.610   4.788  -0.519  1.00  0.00           H  
HETATM   84  H33 UNL     1      -5.715   3.362   1.924  1.00  0.00           H  
HETATM   85  H34 UNL     1      -2.318   3.634   1.552  1.00  0.00           H  
HETATM   86  H35 UNL     1      -0.828   4.970  -0.506  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.115   4.318   1.973  1.00  0.00           H  
HETATM   88  H37 UNL     1       1.100   3.123  -0.234  1.00  0.00           H  
HETATM   89  H38 UNL     1       6.606   1.319   1.775  1.00  0.00           H  
HETATM   90  H39 UNL     1       8.761   0.863   0.824  1.00  0.00           H  
HETATM   91  H40 UNL     1      10.116   0.335  -1.066  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4   50
CONECT    4    5   55
CONECT    5    6   48   48
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   46   58
CONECT   12   13   29   59
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   60
CONECT   17   18   61
CONECT   18   19   19   28
CONECT   19   20   62
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   63   64   65
CONECT   23   24   25
CONECT   24   66
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   70
CONECT   29   30
CONECT   30   31   44   71
CONECT   31   32   72   73
CONECT   32   33
CONECT   33   34   42   74
CONECT   34   35
CONECT   35   36   38   75
CONECT   36   37   76   77
CONECT   37   78
CONECT   38   39   40   79
CONECT   39   80
CONECT   40   41   42   81
CONECT   41   82
CONECT   42   43   83
CONECT   43   84
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   88
CONECT   48   49   89
CONECT   49   50   50   90
CONECT   50   51
CONECT   51   91
END

HMDB0030334
     RDKit          3D
2-Feruloyl-1-sinapoylgentiobiose
 91 94  0  0  0  0  0  0  0  0999 V2000
    5.9390    0.2862   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    0.2873   -3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    0.5621   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    0.8246   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    1.0976   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.3719    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.6312    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.8974    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.1353    3.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.9095    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    2.1718    1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    1.0271    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.0287    0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -1.2859    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.4671    2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.3679    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -3.5747    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.6612    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -5.8936    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -6.9872    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -8.2240    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -8.4415    2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -6.8492   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -7.9163   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -5.6385   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -5.4947   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -4.3140   -2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -4.5551   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.2993    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    2.3563   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.4278   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    2.5870    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    2.6739   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    1.5678    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5012    1.6272    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0207    1.6006   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4272    1.6713   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0950    2.8151    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816    2.7885    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    4.0562    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9230    5.1429    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.9769    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    4.2018    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    3.6104    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.7647   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    3.5066    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    3.8822    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.1079    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    0.8489    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    0.5770   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    0.3184   -1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -0.0056   -5.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.3116   -4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.4045   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.8041   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.3707   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.6454    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.3187    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3566   -2.1507   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.7552    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -6.0593    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -7.9347    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -8.0790    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -9.5359    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -8.8179   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -4.5503   -4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -3.7762   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -3.6368   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -3.6116   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.3160   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    3.2968   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.4958   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    2.5992   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102    0.7217    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    2.4212   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    0.6471   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106    2.3288   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138    2.8374    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972    2.2505    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9276    4.1998   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589    5.5465    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    4.7883   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    3.3625    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    3.6339    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    4.9700   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    4.3181    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    3.1227   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.3187    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    0.8632    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1159    0.3349   -1.0656 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
4,5-Dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₃H₄₀O₁₈

Average Molecular Weight

724.6599

Monoisotopic Molecular Weight

724.221464476

IUPAC Name

4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+

InChI Key

QYKVHEQRAXPEEL-XVYDYJIPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Styrene
Anisole
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030334)
Cytoplasm (HMDB: HMDB0030334)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030334)

Source

Endogenous

Endogenous (HMDB: HMDB0030334)

Plant

Plant (HMDB: HMDB0030334)

Exogenous

Food

Food (HMDB: HMDB0030334)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Brassica

Brassicas (FooDB: FOOD00857)

Exogenous (HMDB: HMDB0030334)

Process

Not Available

Role

Not Available

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	0.37 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.28	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	170.82 m³·mol⁻¹	ChemAxon
Polarizability	72.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.129	30932474
DeepCCS	[M-H]-	250.06	30932474
DeepCCS	[M-2H]-	283.302	30932474
DeepCCS	[M+Na]+	257.869	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	255.0	32859911
AllCCS	[M+NH4]+	255.9	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	246.0	32859911
AllCCS	[M+Na-2H]-	249.6	32859911
AllCCS	[M+HCOO]-	253.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Feruloyl-1-sinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	7791.0	Standard polar	33892256
2-Feruloyl-1-sinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	5573.1	Standard non polar	33892256
2-Feruloyl-1-sinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	6111.0	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 - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3940032300-258f6d833b48ddadcb57	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose GC-MS (TMS_2_16) - 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 - 2-Feruloyl-1-sinapoylgentiobiose 10V, Positive-QTOF	splash10-056r-0491040300-146ab4f3a8a5fd83f528	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 20V, Positive-QTOF	splash10-056r-0892020000-af7ce0807f84d72071b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 40V, Positive-QTOF	splash10-056r-2956010100-bdd1713b2447fea04728	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 10V, Negative-QTOF	splash10-0ab9-0490110100-00073d3729fe2dc32660	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 20V, Negative-QTOF	splash10-05bf-0941010100-af946ddf7b7874120542	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 40V, Negative-QTOF	splash10-004l-1920000000-0d221c5a414136a3d50e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 10V, Negative-QTOF	splash10-00di-0590120500-f7ea5bee50b8c088d512	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 20V, Negative-QTOF	splash10-0pb9-2730269200-25e129d57b01ca8a96f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 40V, Negative-QTOF	splash10-0a5i-4520129100-ada21554306ce9f1f21c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 10V, Positive-QTOF	splash10-056r-0731043900-6d3c3eedd1f15c71ce0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 20V, Positive-QTOF	splash10-0002-0910020000-1255266a9c2a126067e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1-sinapoylgentiobiose 40V, Positive-QTOF	splash10-002b-2913154000-91d38a7eeae79f6edbaa	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

510

FooDB ID

FDB002177

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

131750999

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 2-Feruloyl-1-sinapoylgentiobiose (HMDB0030334)

MOL for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

3D MOL for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

3D SDF for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

3D-SDF for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

PDB for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

3D PDB for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

SMILES for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

INCHI for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

Structure for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

3D Structure for HMDB0030334 (2-Feruloyl-1-sinapoylgentiobiose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra