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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:20 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040682

Secondary Accession Numbers

HMDB40682

Metabolite Identification

Common Name

23-trans-p-Coumaroyloxytormentic acid

Description

23-trans-p-Coumaroyloxytormentic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 23-trans-p-Coumaroyloxytormentic acid.

Structure

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


  Mrv0541 02241210042D          

 47 52  0  0  0  0            999 V2000
    0.0811    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0040682
     RDKit          3D
23-trans-p-Coumaroyloxytormentic acid
101106  0  0  0  0  0  0  0  0999 V2000
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 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 47101  1  0
M  END


  Mrv0541 02241210042D          

 47 52  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
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 25 32  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+

> <INCHI_KEY>
SWEBUECVVVXRRV-NTEUORMPSA-N

> <FORMULA>
C39H54O8

> <MOLECULAR_WEIGHT>
650.8413

> <EXACT_MASS>
650.381868704

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.44647300598325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.7192025473333326

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398631943532953

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643409746191485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
179.98790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040682
     RDKit          3D
23-trans-p-Coumaroyloxytormentic acid
101106  0  0  0  0  0  0  0  0999 V2000
   -8.4201   -0.4642   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -0.0076   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026   -1.0129    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -1.9744    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -1.0164    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.1103    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395    1.0994    2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.7176    3.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -1.7083    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.6199    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.2709    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    1.7021    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.0188   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.1850   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.5955   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.0551   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1297    2.4072   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    2.4236   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3275    1.1953   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.1354   -2.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7880   -0.9661    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5729    0.1694    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    0.3114    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -0.3074    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227   -0.1877    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0423   -1.2040    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.0306   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0950   -0.4357   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710    0.4199   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9652    1.7570   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2702    0.9213    2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7066   -0.8356    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500   -1.5597   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1332   -1.6424    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.0858   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3826    0.5771    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.4595    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.3477    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -1.3677   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505    0.8747   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -0.3840   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.4206   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    2.2226   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45  2  1  0
 44  5  1  0
 42 11  1  0
 42 16  1  0
 39 17  1  0
 38 32  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 30 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 47101  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       0.151   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.181   1.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.515   2.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850   1.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.859   0.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.515   5.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.515   3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.850   4.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.182   3.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.182   2.261   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.516   1.491   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.838   0.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.312  -1.137   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.516   4.571   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.153  10.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.153   9.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.487   8.421   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.487   6.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.153   6.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.153   4.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.821   3.801   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.486   4.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.486   3.031   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.292   9.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.821   8.421   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.821   6.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.486   6.111   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.151   6.881   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.181   6.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.181   4.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.151   3.801   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.304   8.154   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.487   3.801   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.487   5.341   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.819   6.111   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.819  -2.048   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.302  -2.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.774  -3.763   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.764  -4.943   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.238  -6.388   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.721  -6.657   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.195  -8.102   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.229  -7.569   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.700  -9.016   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.183  -9.283   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.657 -10.731   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.921   2.466   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   12                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   30                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   37                                                       
CONECT   14    9                                                            
CONECT   15   16                                                            
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26   34                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   31                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   16   24   26   32                                             
CONECT   26   19   25   27                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    7   29   31                                                  
CONECT   31    1   22   30   47                                             
CONECT   32   25                                                            
CONECT   33   34                                                            
CONECT   34   19   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   13   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   45                                                       
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   42   44   46                                                  
CONECT   46   45                                                            
CONECT   47   31                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0040682
HETATM    1  C1  UNL     1      -8.420  -0.464  -1.376  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.552  -0.008  -0.205  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.703  -1.013   0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.555  -1.974   1.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.371  -1.016   1.282  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.813  -0.110   2.328  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.039   1.099   2.298  1.00  0.00           O  
HETATM    8  O2  UNL     1      -6.020  -0.718   3.588  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.134  -1.708   1.728  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.145  -0.620   2.142  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.786   0.271   0.957  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.968   1.702   1.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.696   0.019  -0.187  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.174   0.185  -1.388  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.778   0.595  -1.674  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.972   1.055  -0.478  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.450   1.055  -0.968  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.529   1.147  -2.468  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.130   2.407  -0.608  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.552   2.424  -1.027  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.714   3.137  -2.253  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.328   1.195  -0.973  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.150   1.135  -2.138  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.688  -0.150  -0.871  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.688  -1.029  -2.048  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.447  -0.856   0.265  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.788  -0.966   0.180  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.689  -1.548  -0.573  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.326  -2.250  -1.534  1.00  0.00           O  
HETATM   30  C24 UNL     1       7.157  -1.446  -0.380  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.685  -0.748   0.583  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.104  -0.591   0.848  1.00  0.00           C  
HETATM   33  C27 UNL     1       9.573   0.169   1.897  1.00  0.00           C  
HETATM   34  C28 UNL     1      10.926   0.311   2.138  1.00  0.00           C  
HETATM   35  C29 UNL     1      11.840  -0.307   1.331  1.00  0.00           C  
HETATM   36  O7  UNL     1      13.223  -0.188   1.544  1.00  0.00           O  
HETATM   37  C30 UNL     1      11.406  -1.071   0.280  1.00  0.00           C  
HETATM   38  C31 UNL     1      10.042  -1.204   0.050  1.00  0.00           C  
HETATM   39  C32 UNL     1       1.264   0.031  -0.296  1.00  0.00           C  
HETATM   40  C33 UNL     1       0.630  -1.267   0.036  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.858  -1.225   0.272  1.00  0.00           C  
HETATM   42  C35 UNL     1      -1.325   0.149   0.650  1.00  0.00           C  
HETATM   43  C36 UNL     1      -0.658   0.489   1.974  1.00  0.00           C  
HETATM   44  C37 UNL     1      -5.095  -0.436  -0.073  1.00  0.00           C  
HETATM   45  C38 UNL     1      -6.171   0.420  -0.603  1.00  0.00           C  
HETATM   46  C39 UNL     1      -6.208   0.540  -2.122  1.00  0.00           C  
HETATM   47  O8  UNL     1      -5.965   1.757  -0.206  1.00  0.00           O  
HETATM   48  H1  UNL     1      -9.076   0.363  -1.764  1.00  0.00           H  
HETATM   49  H2  UNL     1      -9.199  -1.198  -0.992  1.00  0.00           H  
HETATM   50  H3  UNL     1      -7.888  -1.025  -2.137  1.00  0.00           H  
HETATM   51  H4  UNL     1      -8.096   0.913   0.176  1.00  0.00           H  
HETATM   52  H5  UNL     1      -8.605  -1.670   0.692  1.00  0.00           H  
HETATM   53  H6  UNL     1      -7.913  -0.561   1.876  1.00  0.00           H  
HETATM   54  H7  UNL     1      -6.713  -2.478   2.035  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.385  -2.651   0.225  1.00  0.00           H  
HETATM   56  H9  UNL     1      -6.895  -0.498   4.036  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.675  -2.379   1.000  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.371  -2.257   2.672  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.315  -1.165   2.579  1.00  0.00           H  
HETATM   60  H13 UNL     1      -3.643  -0.055   2.957  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.993   2.235   1.577  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.515   2.343   0.723  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.427   1.764   2.438  1.00  0.00           H  
HETATM   64  H17 UNL     1      -3.757   0.009  -2.287  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.802   1.317  -2.483  1.00  0.00           H  
HETATM   66  H19 UNL     1      -1.304  -0.394  -1.965  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.253   2.120  -0.315  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.016   0.453  -3.087  1.00  0.00           H  
HETATM   69  H22 UNL     1       0.042   2.158  -2.710  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.540   1.255  -2.839  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.000   2.699   0.417  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.582   3.173  -1.212  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.033   3.203  -0.340  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.270   4.021  -2.119  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.141   1.322  -0.179  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.560   2.019  -2.220  1.00  0.00           H  
HETATM   77  H30 UNL     1       2.781  -2.130  -1.800  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.487  -0.803  -2.772  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.684  -1.076  -2.580  1.00  0.00           H  
HETATM   80  H33 UNL     1       3.231  -0.317   1.239  1.00  0.00           H  
HETATM   81  H34 UNL     1       2.941  -1.861   0.447  1.00  0.00           H  
HETATM   82  H35 UNL     1       7.792  -1.969  -1.064  1.00  0.00           H  
HETATM   83  H36 UNL     1       6.990  -0.234   1.254  1.00  0.00           H  
HETATM   84  H37 UNL     1       8.819   0.649   2.519  1.00  0.00           H  
HETATM   85  H38 UNL     1      11.270   0.921   2.978  1.00  0.00           H  
HETATM   86  H39 UNL     1      13.707  -0.836   2.130  1.00  0.00           H  
HETATM   87  H40 UNL     1      12.150  -1.560  -0.357  1.00  0.00           H  
HETATM   88  H41 UNL     1       9.785  -1.822  -0.797  1.00  0.00           H  
HETATM   89  H42 UNL     1       1.548   0.497   0.706  1.00  0.00           H  
HETATM   90  H43 UNL     1       1.133  -1.642   0.986  1.00  0.00           H  
HETATM   91  H44 UNL     1       0.832  -2.086  -0.690  1.00  0.00           H  
HETATM   92  H45 UNL     1      -1.042  -1.876   1.180  1.00  0.00           H  
HETATM   93  H46 UNL     1      -1.462  -1.730  -0.504  1.00  0.00           H  
HETATM   94  H47 UNL     1      -1.383   0.577   2.835  1.00  0.00           H  
HETATM   95  H48 UNL     1      -0.177   1.459   2.020  1.00  0.00           H  
HETATM   96  H49 UNL     1       0.010  -0.348   2.336  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.126  -1.368  -0.747  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.250   0.875  -2.423  1.00  0.00           H  
HETATM   99  H52 UNL     1      -6.046  -0.384  -2.659  1.00  0.00           H  
HETATM  100  H53 UNL     1      -5.601   1.421  -2.491  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.353   2.223  -0.828  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   45   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6    9   44
CONECT    6    7    7    8
CONECT    8   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   13   42
CONECT   12   61   62   63
CONECT   13   14   14   44
CONECT   14   15   64
CONECT   15   16   65   66
CONECT   16   17   42   67
CONECT   17   18   19   39
CONECT   18   68   69   70
CONECT   19   20   71   72
CONECT   20   21   22   73
CONECT   21   74
CONECT   22   23   24   75
CONECT   23   76
CONECT   24   25   26   39
CONECT   25   77   78   79
CONECT   26   27   80   81
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33   33   38
CONECT   33   34   84
CONECT   34   35   35   85
CONECT   35   36   37
CONECT   36   86
CONECT   37   38   38   87
CONECT   38   88
CONECT   39   40   89
CONECT   40   41   90   91
CONECT   41   42   92   93
CONECT   42   43
CONECT   43   94   95   96
CONECT   44   45   97
CONECT   45   46   47
CONECT   46   98   99  100
CONECT   47  101
END

HMDB0040682
     RDKit          3D
23-trans-p-Coumaroyloxytormentic acid
101106  0  0  0  0  0  0  0  0999 V2000
   -8.4201   -0.4642   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -0.0076   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026   -1.0129    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -1.9744    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -1.0164    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.1103    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395    1.0994    2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.7176    3.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -1.7083    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.6199    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.2709    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    1.7021    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.0188   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.1850   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.5955   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.0551   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.0552   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    1.1473   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.4072   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    2.4236   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    3.1374   -2.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.1953   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.1354   -2.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -0.1497   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.0286   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.8556    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.9661    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -1.5479   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -2.2495   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   -1.4459   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -0.7483    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042   -0.5908    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    0.1694    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    0.3114    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -0.3074    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227   -0.1877    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4060   -1.0708    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423   -1.2040    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.0306   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -1.2671    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -1.2255    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    0.1490    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.4894    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.4357   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710    0.4199   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    0.5405   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652    1.7570   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0758    0.3626   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1985   -1.1979   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -1.0255   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    0.9131    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051   -1.6700    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126   -0.5611    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125   -2.4782    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -2.6507    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954   -0.4982    4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -2.3785    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -2.2569    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -1.1646    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.0554    2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    2.2353    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    2.3427    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.7635    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.0090   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.3171   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.3939   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    2.1203   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    0.4526   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.1579   -2.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.2551   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    2.6994    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    3.1732   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    3.2035   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    4.0209   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.3224   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    2.0189   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -2.1303   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.8027   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -1.0761   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.3168    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.8612    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -1.9688   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -0.2337    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    0.6485    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.9213    2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7066   -0.8356    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500   -1.5597   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851   -1.8216   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.4968    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.6424    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.0858   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.8764    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.7303   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.5771    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.4595    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.3477    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -1.3677   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505    0.8747   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -0.3840   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.4206   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    2.2226   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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 47101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
23-trans-p-Coumaroyloxytormentate	Generator
1,10,11-Trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₉H₅₄O₈

Average Molecular Weight

650.8413

Monoisotopic Molecular Weight

650.381868704

IUPAC Name

1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

144604-14-8

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+

InChI Key

SWEBUECVVVXRRV-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Loquat (FooDB: FOOD00076)

Fruits (FooDB: FOOD00871)

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	0.0014 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.72	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	72.45 Å³	ChemAxon
Number of Rings	6	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-2H]-	283.708	30932474
DeepCCS	[M+Na]+	257.897	30932474
AllCCS	[M+H]+	253.3	32859911
AllCCS	[M+H-H2O]+	252.5	32859911
AllCCS	[M+NH4]+	253.9	32859911
AllCCS	[M+Na]+	254.1	32859911
AllCCS	[M-H]-	229.3	32859911
AllCCS	[M+Na-2H]-	233.4	32859911
AllCCS	[M+HCOO]-	238.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
23-trans-p-Coumaroyloxytormentic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O	4732.2	Standard polar	33892256
23-trans-p-Coumaroyloxytormentic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O	4521.4	Standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O	5765.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
23-trans-p-Coumaroyloxytormentic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5699.4	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5701.3	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5743.9	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5701.7	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5606.5	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5483.4	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5511.1	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5666.7	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5685.2	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5568.7	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5487.2	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5698.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5573.3	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5584.9	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5673.4	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5386.1	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5430.2	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5424.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5342.5	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5601.9	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5466.0	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5497.9	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5424.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5332.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C	5506.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5922.0	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5923.0	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C5CCC43C)C2C1(C)O	5955.1	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5910.2	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5832.0	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5905.3	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5928.8	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	6101.4	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C5CCC43C)C2C1(C)O	6118.1	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5987.5	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O	5912.2	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C5CCC43C)C2C1(C)O	6140.9	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5993.0	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C5CCC43C)C2C1(C)O	6018.3	Semi standard non polar	33892256
23-trans-p-Coumaroyloxytormentic acid,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	6100.7	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 - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	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 - 23-trans-p-Coumaroyloxytormentic acid 10V, Positive-QTOF	splash10-015i-0300419000-200aa923f30d221dae92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 20V, Positive-QTOF	splash10-014r-0700925000-39ed3e893f52cd799561	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 40V, Positive-QTOF	splash10-0ap0-4502923000-716f853b0cf7aa3935b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 10V, Negative-QTOF	splash10-0002-0500019000-802b1ab5bd8b92e80ee5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 20V, Negative-QTOF	splash10-0002-0900323000-1f29f50366fe94e54ce6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 40V, Negative-QTOF	splash10-00mk-1800900000-d1210c16672b4ec958a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 10V, Positive-QTOF	splash10-0uxr-0100109000-5e2e0e9979aa385a1bb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 20V, Positive-QTOF	splash10-0fc9-2207496000-8dd384d3266ad778ea41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 40V, Positive-QTOF	splash10-014i-2910110000-df33e465834637843eb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 10V, Negative-QTOF	splash10-0002-0000009000-eaa56858fd5df1fb0acd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 20V, Negative-QTOF	splash10-00kb-0800449000-3a89dda067e651de8b53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-trans-p-Coumaroyloxytormentic acid 40V, Negative-QTOF	splash10-014i-0900001000-1e3eed6da5e21696e65d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB020480

KNApSAcK ID

C00054366

Chemspider ID

35015001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752904

PDB ID

Not Available

ChEBI ID

168707

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 23-trans-p-Coumaroyloxytormentic acid (HMDB0040682)

MOL for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

3D MOL for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

3D SDF for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

3D-SDF for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

PDB for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

3D PDB for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

SMILES for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

INCHI for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

Structure for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

3D Structure for HMDB0040682 (23-trans-p-Coumaroyloxytormentic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra