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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:31 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029298

Secondary Accession Numbers

HMDB29298

Metabolite Identification

Common Name

4-O-8',5'-5''-Dehydrotriferulic acid

Description

4-O-8',5'-5''-Dehydrotriferulic acid, also known as 5-5',8'-O-4''-triferulic acid, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a small amount of articles have been published on 4-O-8',5'-5''-Dehydrotriferulic acid.

Structure

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

  Mrv0541 02241212122D          

 42 44  0  0  0  0            999 V2000
   -1.8857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7769    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3607    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 35  1  0  0  0  0
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  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0029298
     RDKit          3D
4-O-8',5'-5''-Dehydrotriferulic acid
 68 70  0  0  0  0  0  0  0  0999 V2000
    4.6643    0.1417   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -0.7633   -2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9089   -0.3376    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241212122D          

 42 44  0  0  0  0            999 V2000
   -1.8857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
 10  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 22 19  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
  6 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029298

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

> <INCHI_KEY>
PIXLMMCJKULCET-VVYRROKUSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25348279677904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.314042893

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.440627637367424

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.772609035480189

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4224948706302

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
151.7786

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029298
     RDKit          3D
4-O-8',5'-5''-Dehydrotriferulic acid
 68 70  0  0  0  0  0  0  0  0999 V2000
    4.6643    0.1417   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -0.7633   -2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.5864   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    0.4605   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.5878    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    1.6867    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    2.7236    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    3.7740    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    4.7603    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    3.5990    3.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.3376    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.3806    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -1.5273   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.5380   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.4395   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2811   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.1819   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -1.5394   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.4843   -2.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.1455   -3.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.2782   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -0.0995   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    0.9448   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.7068   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.3149    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.0053    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.3577    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.7335    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435    3.2556    2.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    4.6572    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    5.2071    3.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    5.5194    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515    0.3868    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -0.9172    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -1.9462    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657   -1.5103    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.2446    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -2.5831    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -1.7478   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -4.6877    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -4.6826   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -5.6118    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.0834   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.2417   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    1.1803   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.1922   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.7206    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    2.8028   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.4915    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.2859    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.1140    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -4.0866   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.8185   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.3733   -5.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.2273   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -1.2944   -4.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.4045   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.7005    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    3.4808    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    2.5951    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    5.3279    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6866    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.9097    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -2.3770    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479   -0.8719    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -3.2467    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.2411    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -6.1978    1.5215 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
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 24 39  2  0
 15 40  1  0
 40 41  2  0
 40 42  1  0
 13  3  1  0
 39 17  1  0
 37 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 33 62  1  0
 36 63  1  0
 36 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 42 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.520  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.290   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.830   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.600  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.830  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.290  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.980  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.100  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.330   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.210   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.210  -2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.330  -2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.100   1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.640   1.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.410   0.564   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.410   3.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.640   4.565   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.950   3.231   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.950   0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.030   0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.260   1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.720   1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.720  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.260  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.950  -2.104   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.720  -3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.570   0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.340   1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.880   1.897   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.650   0.564   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.650   3.231   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.100  -3.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.640  -3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.980  -3.437   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.520  -3.437   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.600  -3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.830  -4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.600   1.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.140   1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.910   3.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.450   3.231   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.140   4.565   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    1    5   35                                                  
CONECT    7    1   10   11                                                  
CONECT    8    9   12                                                       
CONECT    9    8   10   13                                                  
CONECT   10    7    9                                                       
CONECT   11    7   12   34                                                  
CONECT   12    8   11   32                                                  
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   19                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   22   23                                                  
CONECT   20   21   24   27                                                  
CONECT   21   20   22                                                       
CONECT   22   19   21                                                       
CONECT   23   19   24   25                                                  
CONECT   24   20   23                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   12   33                                                       
CONECT   33   32                                                            
CONECT   34   11                                                            
CONECT   35    6                                                            
CONECT   36    5   37                                                       
CONECT   37   36                                                            
CONECT   38    3   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0029298
HETATM    1  C1  UNL     1       4.664   0.142  -3.540  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.980  -0.763  -2.686  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.986  -0.586  -1.340  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.659   0.460  -0.713  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.619   0.588   0.689  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.238   1.687   1.385  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.846   2.724   0.835  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.432   3.774   1.708  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.958   4.760   1.167  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.373   3.599   3.094  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.909  -0.338   1.389  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.234  -1.381   0.799  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.257  -1.527  -0.564  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.602  -2.538  -1.245  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.840  -3.439  -0.606  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.530  -3.281  -0.526  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.179  -2.182  -1.084  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.080  -1.539  -2.241  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.695  -0.484  -2.742  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.418   0.146  -3.908  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.757  -0.278  -4.634  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.803  -0.100  -1.964  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.588   0.945  -2.424  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.111  -0.707  -0.794  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.187  -0.315   0.093  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.318   1.005   0.529  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.290   1.358   1.432  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.352   2.733   1.842  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.143   3.256   2.781  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.096   4.657   3.085  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.775   5.207   3.953  1.00  0.00           O  
HETATM   32  O8  UNL     1      -4.215   5.519   2.345  1.00  0.00           O  
HETATM   33  C25 UNL     1      -5.151   0.387   1.912  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.072  -0.917   1.519  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.906  -1.946   1.967  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.866  -1.510   2.947  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.063  -1.245   0.591  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.958  -2.583   0.167  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.309  -1.748  -0.345  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.366  -4.688   0.071  1.00  0.00           C  
HETATM   41  O11 UNL     1       3.716  -4.683  -0.202  1.00  0.00           O  
HETATM   42  O12 UNL     1       1.931  -5.612   0.744  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.448  -0.083  -4.605  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.730   0.242  -3.347  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.228   1.180  -3.411  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.222   1.192  -1.266  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.217   1.721   2.498  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.910   2.803  -0.205  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.270   4.491   3.610  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.842  -0.286   2.473  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.654  -2.114   1.387  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.035  -4.087  -0.007  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.922  -1.818  -2.822  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.852   0.373  -5.553  1.00  0.00           H  
HETATM   55  H13 UNL     1       1.636  -0.227  -3.960  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.580  -1.294  -4.972  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.333   1.405  -3.278  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.618   1.700   0.091  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.700   3.481   1.375  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.808   2.595   3.294  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.225   5.328   2.580  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.909   0.687   2.619  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.359  -0.910   3.759  1.00  0.00           H  
HETATM   64  H22 UNL     1      -7.321  -2.377   3.427  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.648  -0.872   2.523  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.601  -3.247   0.541  1.00  0.00           H  
HETATM   67  H25 UNL     1      -1.536  -2.241   0.589  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.102  -6.198   1.521  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   46
CONECT    5    6   11   11
CONECT    6    7    7   47
CONECT    7    8   48
CONECT    8    9    9   10
CONECT   10   49
CONECT   11   12   50
CONECT   12   13   13   51
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   40
CONECT   16   17   52
CONECT   17   18   18   39
CONECT   18   19   53
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   54   55   56
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   39   39
CONECT   25   26   26   37
CONECT   26   27   58
CONECT   27   28   33   33
CONECT   28   29   29   59
CONECT   29   30   60
CONECT   30   31   31   32
CONECT   32   61
CONECT   33   34   62
CONECT   34   35   37   37
CONECT   35   36
CONECT   36   63   64   65
CONECT   37   38
CONECT   38   66
CONECT   39   67
CONECT   40   41   41   42
CONECT   42   68
END

HMDB0029298
     RDKit          3D
4-O-8',5'-5''-Dehydrotriferulic acid
 68 70  0  0  0  0  0  0  0  0999 V2000
    4.6643    0.1417   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -0.7633   -2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.5864   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    0.4605   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.5878    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    1.6867    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    2.7236    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    3.7740    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    4.7603    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    3.5990    3.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.3376    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.3806    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -1.5273   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.5380   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.4395   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2811   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.1819   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -1.5394   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.4843   -2.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.1455   -3.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.2782   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -0.0995   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    0.9448   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.7068   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.3149    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.0053    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.3577    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.7335    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435    3.2556    2.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    4.6572    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    5.2071    3.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    5.5194    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515    0.3868    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -0.9172    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -1.9462    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657   -1.5103    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.2446    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -2.5831    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -1.7478   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -4.6877    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -4.6826   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -5.6118    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.0834   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.2417   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    1.1803   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.1922   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.7206    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    2.8028   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.4915    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.2859    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.1140    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -4.0866   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.8185   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.3733   -5.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.2273   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -1.2944   -4.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.4045   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.7005    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    3.4808    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    2.5951    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    5.3279    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6866    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.9097    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -2.3770    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479   -0.8719    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -3.2467    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.2411    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -6.1978    1.5215 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
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 24 39  2  0
 15 40  1  0
 40 41  2  0
 40 42  1  0
 13  3  1  0
 39 17  1  0
 37 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 33 62  1  0
 36 63  1  0
 36 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-O-8',5'-5''-Dehydrotriferulate	Generator
5-5',8'-O-4''-Triferulic acid	HMDB
(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoate	HMDB
4-8',5'-5''-Dehydrotriferulate	HMDB

Chemical Formula

C₃₀H₂₆O₁₂

Average Molecular Weight

578.5202

Monoisotopic Molecular Weight

578.142426296

IUPAC Name

(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

Traditional Name

(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O

InChI Identifier

InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

InChI Key

PIXLMMCJKULCET-VVYRROKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Phenoxyacetate
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Phenol
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029298)
Cell membrane (HMDB: HMDB0029298)

Source

Endogenous

Endogenous (HMDB: HMDB0029298)

Exogenous

Food

Food (HMDB: HMDB0029298)

Exogenous (HMDB: HMDB0029298)

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	0.0029 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.78 m³·mol⁻¹	ChemAxon
Polarizability	58.25 Å³	ChemAxon
Number of Rings	3	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]+	228.034	30932474
DeepCCS	[M-H]-	226.139	30932474
DeepCCS	[M-2H]-	259.38	30932474
DeepCCS	[M+Na]+	233.717	30932474
AllCCS	[M+H]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.1	32859911
AllCCS	[M+NH4]+	238.2	32859911
AllCCS	[M+Na]+	238.6	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-O-8',5'-5''-Dehydrotriferulic acid	COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O	9517.1	Standard polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid	COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O	4888.7	Standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid	COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O	5263.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5259.1	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5236.3	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5272.4	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	5226.9	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	5242.7	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5085.9	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	5070.1	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5042.0	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	5078.5	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	5041.5	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5095.8	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	5052.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	5077.8	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	5087.8	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	5054.0	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	4944.2	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4940.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	4950.8	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	4935.4	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	4936.7	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	4887.3	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4929.2	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	4960.4	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	4949.4	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4955.1	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O	4865.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C	4836.3	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4860.2	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4828.5	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4864.3	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5537.1	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5502.0	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5552.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	5499.1	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	5533.9	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O	5607.2	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	5603.5	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5607.9	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	5606.8	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	5601.9	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O)=C1)C(=O)O	5622.2	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	5579.3	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	5606.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	5622.6	Semi standard non polar	33892256
4-O-8',5'-5''-Dehydrotriferulic acid,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O)=CC=C1O/C(=C\C1=CC(OC)=C(O)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	5618.3	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 - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-0302090000-8ef4564680c6a634f372	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0kif-6033019000-fa2df057f297b10b8f10	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS ("4-O-8',5'-5''-Dehydrotriferulic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - 4-O-8',5'-5''-Dehydrotriferulic acid 10V, Negative-QTOF	splash10-004i-0001090000-91b81007e5937f5817eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 20V, Negative-QTOF	splash10-00o3-0404190000-e50937b30530078f87f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 40V, Negative-QTOF	splash10-052o-0908000000-bcdc9e3867bebd3107db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 10V, Negative-QTOF	splash10-00kr-0000690000-c3709fba9d1d7936eb53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 20V, Negative-QTOF	splash10-014r-0000690000-0c09d0e12a8ce59c52f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 40V, Negative-QTOF	splash10-05n0-0206790000-614b6c9e900319bd55fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 10V, Positive-QTOF	splash10-01tc-0002090000-f0de6520b7cec4db0a89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 20V, Positive-QTOF	splash10-02ar-0102190000-67ba224b8eddce9a1e98	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 40V, Positive-QTOF	splash10-005i-0947530000-1ce5de0c005ada140047	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 10V, Positive-QTOF	splash10-03di-0000090000-e95ba0234b0d93616324	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 20V, Positive-QTOF	splash10-02tc-0200090000-46f9e68aa9d5c159234b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-8',5'-5''-Dehydrotriferulic acid 40V, Positive-QTOF	splash10-001i-0902010000-eef0735ca6768fe2cc3d	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

562

FooDB ID

FDB000306

KNApSAcK ID

Not Available

Chemspider ID

28637678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578617

PDB ID

Not Available

ChEBI ID

176125

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

Rouau X, Cheynier V, Surget A, Gloux D, Barron C, Meudec E, Louis-Montero J, Criton M: A dehydrotrimer of ferulic acid from maize bran. Phytochemistry. 2003 Aug;63(8):899-903. [PubMed:12895537 ]
Bunzel M, Ralph J, Bruning P, Steinhart H: Structural identification of dehydrotriferulic and dehydrotetraferulic acids isolated from insoluble maize bran fiber. J Agric Food Chem. 2006 Aug 23;54(17):6409-18. [PubMed:16910738 ]
Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 4-O-8',5'-5''-Dehydrotriferulic acid (HMDB0029298)

MOL for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

3D MOL for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

3D SDF for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

3D-SDF for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

PDB for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

3D PDB for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

SMILES for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

INCHI for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

Structure for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

3D Structure for HMDB0029298 (4-O-8',5'-5''-Dehydrotriferulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra