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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:27 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032730

Secondary Accession Numbers

HMDB32730

Metabolite Identification

Common Name

Divanillyltetrahydrofuran ferulate

Description

Divanillyltetrahydrofuran ferulate belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). Divanillyltetrahydrofuran ferulate has been detected, but not quantified in, fruits. This could make divanillyltetrahydrofuran ferulate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Divanillyltetrahydrofuran ferulate.

Structure

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


  Mrv0541 05061306392D          

 38 41  0  0  0  0            999 V2000
   -2.3984   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8400   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  4  2  0  0  0  0
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 37 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 30  1  0  0  0  0
M  END

HMDB0032730
     RDKit          3D
Divanillyltetrahydrofuran ferulate
 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061306392D          

 38 41  0  0  0  0            999 V2000
   -2.3984   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 27 24  2  0  0  0  0
 28 15  1  0  0  0  0
 28 25  2  0  0  0  0
 29 16  1  0  0  0  0
 29 26  2  0  0  0  0
 30 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 30  2  0  0  0  0
 34  1  1  0  0  0  0
 34 27  1  0  0  0  0
 35  2  1  0  0  0  0
 35 28  1  0  0  0  0
 36  3  1  0  0  0  0
 36 29  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032730

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+

> <INCHI_KEY>
WUMFMXNTYLFVSJ-YRNVUSSQSA-N

> <FORMULA>
C30H32O8

> <MOLECULAR_WEIGHT>
520.5703

> <EXACT_MASS>
520.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.961788542376325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.536919671333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.410484664529388

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72054010126578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947343409045803

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
143.7887

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032730
     RDKit          3D
Divanillyltetrahydrofuran ferulate
 70 73  0  0  0  0  0  0  0  0999 V2000
   -9.3919   -1.2793    2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5797   -1.0931    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4859   -0.7631    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332   -0.6152    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439   -0.2866    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.0785    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -0.0676    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    0.1461    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.1846    3.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.3038    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.5195    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3179    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.5834    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    1.0779    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.3838    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.4308    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -0.9943    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8208    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -1.0802   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.2199   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    1.3544   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.1292   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.5652   -2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3616   -4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    0.6973   -5.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.4942   -6.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.2536   -4.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.4058   -5.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -0.8698   -4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.4794   -3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.2920    2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    0.0402    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.7531    3.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.3019    4.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.1236   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6351   -0.2662   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6985   -0.5934   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9675   -0.7328   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971   -1.2788    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -2.3067    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128   -0.5607    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -0.7500    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    0.0760   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -0.2109    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.6998   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    2.2074    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.3917    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.4099    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.8122    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.2888    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.1015    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -1.5954   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.8689   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    0.0462   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    2.2772   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    1.4795   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.0864   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.6830   -4.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -0.0103   -6.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -1.8080   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -1.0203   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.0642   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.1234   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -0.1285    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.5380    5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -2.2652    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.5994    5.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.1319   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -0.1363   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -0.6025   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 32 11  1  0
 20 16  1  0
 30 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.477  -7.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.533   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.271  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.052  -2.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.267  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.557  -3.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.516  -3.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.135   6.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.877  -1.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.702  -4.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.091   1.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.228  -5.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.135   3.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.518   1.211   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.048   1.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.032  -0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.907  -3.784   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.053   0.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.556   1.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.837  -4.736   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.342  -1.326   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.692  -5.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.662   0.181   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.166  -3.863   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.301  -5.212   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.533   6.815   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.311  -4.893   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.012  -7.272   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.533   3.735   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.127   0.657   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.572  -0.175   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.486  -2.356   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    8   19                                                       
CONECT    5    9   20                                                       
CONECT    6   10   21                                                       
CONECT    7   11   19                                                       
CONECT    8    4   24                                                       
CONECT    9    5   25                                                       
CONECT   10    6   26                                                       
CONECT   11    7   30                                                       
CONECT   12   20   22                                                       
CONECT   13   21   23                                                       
CONECT   14   19   27                                                       
CONECT   15   20   28                                                       
CONECT   16   21   29                                                       
CONECT   17   22   37                                                       
CONECT   18   23   37                                                       
CONECT   19    4    7   14                                                  
CONECT   20    5   12   15                                                  
CONECT   21    6   13   16                                                  
CONECT   22   12   17   23                                                  
CONECT   23   13   18   22                                                  
CONECT   24    8   27   31                                                  
CONECT   25    9   28   32                                                  
CONECT   26   10   29   38                                                  
CONECT   27   14   24   34                                                  
CONECT   28   15   25   35                                                  
CONECT   29   16   26   36                                                  
CONECT   30   11   33   38                                                  
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   30                                                            
CONECT   34    1   27                                                       
CONECT   35    2   28                                                       
CONECT   36    3   29                                                       
CONECT   37   17   18                                                       
CONECT   38   26   30                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0032730
HETATM    1  C1  UNL     1      -9.392  -1.279   2.478  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.580  -1.093   1.094  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.486  -0.763   0.311  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.233  -0.615   0.851  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.144  -0.287   0.044  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.807  -0.079   0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.519  -0.068   1.826  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.137   0.146   2.306  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.916   0.185   3.563  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.084   0.304   1.480  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.777   0.520   1.664  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.089   1.318   0.730  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.252   1.583   0.861  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.990   1.078   1.918  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.427   1.384   2.033  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.343   0.431   1.357  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.262  -0.994   1.855  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.564  -1.821   0.787  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.812  -1.080  -0.333  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.064   0.220  -0.115  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.610   1.354  -0.963  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.324   1.129  -2.398  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.146   1.565  -2.960  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.864   1.362  -4.292  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.801   0.697  -5.078  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.511   0.494  -6.418  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.994   0.254  -4.521  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.923  -0.406  -5.309  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.150  -0.870  -4.814  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.238   0.479  -3.176  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.344   0.292   2.849  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.017   0.040   2.688  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.654  -0.753   3.629  1.00  0.00           O  
HETATM   34  C27 UNL     1       0.028  -1.302   4.722  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.400  -0.124  -1.300  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.635  -0.266  -1.846  1.00  0.00           C  
HETATM   37  C30 UNL     1      -8.698  -0.593  -1.016  1.00  0.00           C  
HETATM   38  O8  UNL     1      -9.967  -0.733  -1.613  1.00  0.00           O  
HETATM   39  H1  UNL     1     -10.397  -1.279   2.958  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.965  -2.307   2.687  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.713  -0.561   2.930  1.00  0.00           H  
HETATM   42  H4  UNL     1      -7.037  -0.750   1.902  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.995   0.076  -0.139  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.275  -0.211   2.567  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.681   1.700  -0.087  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.721   2.207   0.106  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.694   1.392   3.110  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.670   2.410   1.664  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.375   0.812   1.460  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.250  -1.289   2.193  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.938  -1.102   2.711  1.00  0.00           H  
HETATM   52  H14 UNL     1       4.472  -1.595  -1.251  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.912  -0.869  -0.374  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.986   0.046  -0.337  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.090   2.277  -0.596  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.687   1.480  -0.745  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.397   2.086  -2.368  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.958   1.683  -4.781  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.185  -0.010  -6.990  1.00  0.00           H  
HETATM   60  H22 UNL     1       7.017  -1.808  -4.264  1.00  0.00           H  
HETATM   61  H23 UNL     1       7.813  -1.020  -5.703  1.00  0.00           H  
HETATM   62  H24 UNL     1       7.620  -0.064  -4.196  1.00  0.00           H  
HETATM   63  H25 UNL     1       6.184   0.123  -2.755  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.876  -0.128   3.706  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.697  -1.538   5.568  1.00  0.00           H  
HETATM   66  H28 UNL     1       0.547  -2.265   4.443  1.00  0.00           H  
HETATM   67  H29 UNL     1       0.740  -0.599   5.197  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.559   0.132  -1.950  1.00  0.00           H  
HETATM   69  H31 UNL     1      -7.834  -0.136  -2.901  1.00  0.00           H  
HETATM   70  H32 UNL     1     -10.093  -0.602  -2.590  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   12   32
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   31
CONECT   15   16   47   48
CONECT   16   17   20   49
CONECT   17   18   50   51
CONECT   18   19
CONECT   19   20   52   53
CONECT   20   21   54
CONECT   21   22   55   56
CONECT   22   23   23   30
CONECT   23   24   57
CONECT   24   25   25   58
CONECT   25   26   27
CONECT   26   59
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   60   61   62
CONECT   30   63
CONECT   31   32   32   64
CONECT   32   33
CONECT   33   34
CONECT   34   65   66   67
CONECT   35   36   68
CONECT   36   37   37   69
CONECT   37   38
CONECT   38   70
END

HMDB0032730
     RDKit          3D
Divanillyltetrahydrofuran ferulate
 70 73  0  0  0  0  0  0  0  0999 V2000
   -9.3919   -1.2793    2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5797   -1.0931    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4859   -0.7631    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332   -0.6152    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439   -0.2866    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.0785    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -0.0676    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    0.1461    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.1846    3.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.3038    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.5195    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3179    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.5834    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    1.0779    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.3838    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.4308    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -0.9943    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8208    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -1.0802   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.2199   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    1.3544   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.1292   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.5652   -2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3616   -4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    0.6973   -5.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.4942   -6.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.2536   -4.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.4058   -5.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -0.8698   -4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.4794   -3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.2920    2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    0.0402    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.7531    3.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.3019    4.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.1236   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6351   -0.2662   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6985   -0.5934   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9675   -0.7328   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971   -1.2788    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -2.3067    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128   -0.5607    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -0.7500    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    0.0760   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -0.2109    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.6998   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    2.2074    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.3917    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.4099    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.8122    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.2888    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.1015    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -1.5954   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.8689   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    0.0462   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    2.2772   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    1.4795   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.0864   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.6830   -4.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -0.0103   -6.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -1.8080   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -1.0203   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.0642   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.1234   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -0.1285    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.5380    5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -2.2652    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.5994    5.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.1319   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -0.1363   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -0.6025   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 32 11  1  0
 20 16  1  0
 30 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Divanillyltetrahydrofuran ferulic acid	Generator
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₀H₃₂O₈

Average Molecular Weight

520.5703

Monoisotopic Molecular Weight

520.209718

IUPAC Name

4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

96917-11-2

SMILES

COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1

InChI Identifier

InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+

InChI Key

WUMFMXNTYLFVSJ-YRNVUSSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

9,9'-epoxylignans

Alternative Parents

Substituents

9,9p-epoxylignan
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenol ester
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.65	ALOGPS
logP	5.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.79 m³·mol⁻¹	ChemAxon
Polarizability	55.96 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]+	216.945	30932474
DeepCCS	[M-H]-	214.55	30932474
DeepCCS	[M-2H]-	247.432	30932474
DeepCCS	[M+Na]+	222.858	30932474
AllCCS	[M+H]+	228.5	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	230.2	32859911
AllCCS	[M+Na]+	230.7	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Divanillyltetrahydrofuran ferulate	COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1	6576.5	Standard polar	33892256
Divanillyltetrahydrofuran ferulate	COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1	4366.9	Standard non polar	33892256
Divanillyltetrahydrofuran ferulate	COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1	4582.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Divanillyltetrahydrofuran ferulate,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC=C(CC3COCC3CC3=CC=C(O[Si](C)(C)C)C(OC)=C3)C=C2OC)=CC=C1O	4521.2	Semi standard non polar	33892256
Divanillyltetrahydrofuran ferulate,1TMS,isomer #2	COC1=CC(CC2COCC2CC2=CC=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C(OC)=C2)=CC=C1O	4514.1	Semi standard non polar	33892256
Divanillyltetrahydrofuran ferulate,2TMS,isomer #1	COC1=CC(CC2COCC2CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1	4459.0	Semi standard non polar	33892256
Divanillyltetrahydrofuran ferulate,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC=C(CC3COCC3CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C=C2OC)=CC=C1O	4778.0	Semi standard non polar	33892256
Divanillyltetrahydrofuran ferulate,1TBDMS,isomer #2	COC1=CC(CC2COCC2CC2=CC=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(OC)=C2)=CC=C1O	4772.7	Semi standard non polar	33892256
Divanillyltetrahydrofuran ferulate,2TBDMS,isomer #1	COC1=CC(CC2COCC2CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	4951.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Divanillyltetrahydrofuran ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-0914100000-4daf04eda500c9a029df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Divanillyltetrahydrofuran ferulate GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1171219000-3715db45cf28e7d8fe30	2017-10-06	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 - Divanillyltetrahydrofuran ferulate 10V, Positive-QTOF	splash10-00b9-0728390000-22e7056c10c3f001cf66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 20V, Positive-QTOF	splash10-004j-0936110000-df6426a416631203106f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 40V, Positive-QTOF	splash10-002r-0931100000-2afd186b1be2cb7fd962	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 10V, Negative-QTOF	splash10-014l-0404090000-ec1cae05a28e2ce77836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 20V, Negative-QTOF	splash10-002f-0609130000-9325da512b0aa8a7631d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 40V, Negative-QTOF	splash10-01t9-0629000000-ff06cb00850af4ed9c39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 10V, Negative-QTOF	splash10-014i-0302090000-98ee971f801278f3fab5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 20V, Negative-QTOF	splash10-00or-0408970000-54ae044bb7e8f3212cdb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 40V, Negative-QTOF	splash10-0159-0903750000-cc303acba1512f27519c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 10V, Positive-QTOF	splash10-00fr-0705390000-a44c966733e79ba336ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 20V, Positive-QTOF	splash10-0a4r-0901520000-79664931c246ce9762e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Divanillyltetrahydrofuran ferulate 40V, Positive-QTOF	splash10-069a-0900200000-7adb3bbf3e8bb4cea601	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010691

KNApSAcK ID

Not Available

Chemspider ID

35013475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751291

PDB ID

Not Available

ChEBI ID

172730

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 Divanillyltetrahydrofuran ferulate (HMDB0032730)

MOL for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

3D MOL for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

3D SDF for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

3D-SDF for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

PDB for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

3D PDB for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

SMILES for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

INCHI for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

Structure for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

3D Structure for HMDB0032730 (Divanillyltetrahydrofuran ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra