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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:41:23 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034774

Secondary Accession Numbers

HMDB34774

Metabolite Identification

Common Name

3-Demethylsimmondsin 2'-(Z)-ferulate

Description

3-Demethylsimmondsin 2'-(Z)-ferulate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3-Demethylsimmondsin 2'-(Z)-ferulate has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, nuts, and robusta coffees (Coffea canephora). This could make 3-demethylsimmondsin 2'-(Z)-ferulate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Demethylsimmondsin 2'-(Z)-ferulate.

Structure

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

  Mrv0541 05061308042D          

 38 40  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
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 37 18  1  0  0  0  0
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 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0034774
     RDKit          3D
3-Demethylsimmondsin 2'-(Z)-ferulate
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.3026   -3.9031    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308042D          

 38 40  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  8  3  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  1  1  0  0  0  0
 34 16  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36 15  1  0  0  0  0
 36 25  1  0  0  0  0
 37 18  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034774

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-

> <INCHI_KEY>
RSANRMXIULPPSK-LNPZZTDESA-N

> <FORMULA>
C25H31NO12

> <MOLECULAR_WEIGHT>
537.5131

> <EXACT_MASS>
537.184625461

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.21671566605255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.9817391806666648

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.505915570790666

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866715699855595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084331587131

> <JCHEM_POLAR_SURFACE_AREA>
208.38999999999993

> <JCHEM_REFRACTIVITY>
129.11369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034774
     RDKit          3D
3-Demethylsimmondsin 2'-(Z)-ferulate
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.3026   -3.9031    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -2.5644    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.6136    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -1.8925   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -0.9556   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -1.3767   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.9894   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.1044   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.1978   -3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.5390   -1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.3647   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.9303    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.1296    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.0149    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.2517   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.5867   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.4591   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -3.5163   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -1.3269    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -2.4930    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.3285    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -0.8073    2.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.0882    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.0664    2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.0038    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.0410    4.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    1.5962    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    2.9299    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    3.4558    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    3.1326    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    3.5618    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    4.8718    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    2.7563   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.6913   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.3204   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.6702   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.3025    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    0.0510    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -4.4807    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -4.0181   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -4.2989    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -2.9032   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -2.0870   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3899   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.4828   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.1416    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.8788    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.5368   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2469   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.9315   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -4.1766   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -3.2008   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -4.1535   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.8521   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562   -2.8577   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    0.6762    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.5582    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.2442    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.3190    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    3.0505    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    4.5628    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    2.9639    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    3.4496   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    5.2753    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    3.2026   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    3.5571    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.1188   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.6746    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -0.5919    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 33 11  1  0
 23 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 38 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.671 -13.090   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   14                                                       
CONECT    6    4   19                                                       
CONECT    7    8   13                                                       
CONECT    8    7   26                                                       
CONECT    9   12   16                                                       
CONECT   10   15   17                                                       
CONECT   11   18   27                                                       
CONECT   12    3    4    9                                                  
CONECT   13    7   15   20                                                  
CONECT   14    5   16   28                                                  
CONECT   15   10   13   36                                                  
CONECT   16    9   14   34                                                  
CONECT   17   10   21   35                                                  
CONECT   18   11   22   37                                                  
CONECT   19    6   29   38                                                  
CONECT   20   13   21   30                                                  
CONECT   21   17   20   31                                                  
CONECT   22   18   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   36   37                                                  
CONECT   26    8                                                            
CONECT   27   11                                                            
CONECT   28   14                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    1   16                                                       
CONECT   35    2   17                                                       
CONECT   36   15   25                                                       
CONECT   37   18   25                                                       
CONECT   38   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0034774
HETATM    1  C1  UNL     1       6.303  -3.903   0.234  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.287  -2.564   0.683  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.528  -1.614   0.019  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.775  -1.893  -1.067  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.990  -0.956  -1.771  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.345  -1.377  -2.983  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.192  -0.989  -3.366  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.278  -0.104  -2.721  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.167   0.198  -3.338  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.286   0.539  -1.518  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.290   1.365  -1.023  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.347   0.930   0.280  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.713   1.130   0.195  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.467  -0.015   0.250  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.278  -0.252  -1.007  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.968  -1.587  -0.792  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.033  -2.459  -0.325  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.709  -3.516  -1.136  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.135  -1.327   0.104  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.723  -2.493   0.597  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.827  -0.329   1.201  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.469  -0.807   2.348  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.396  -0.088   1.388  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.921   0.066   2.613  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.784   0.004   3.757  1.00  0.00           C  
HETATM   26  N1  UNL     1      -4.472  -0.041   4.702  1.00  0.00           N  
HETATM   27  O8  UNL     1       0.097   1.596   1.366  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.180   2.930   1.426  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.972   3.456   2.299  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.211   3.133   1.811  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.027   3.562   0.068  1.00  0.00           C  
HETATM   32  O10 UNL     1       0.381   4.872   0.003  1.00  0.00           O  
HETATM   33  C22 UNL     1       0.879   2.756  -0.872  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.103   2.691  -0.190  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.034   0.320  -1.272  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.786   0.670  -0.158  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.523  -0.303   0.474  1.00  0.00           C  
HETATM   38  O12 UNL     1       6.272   0.051   1.585  1.00  0.00           O  
HETATM   39  H1  UNL     1       6.973  -4.481   0.913  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.737  -4.018  -0.778  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.252  -4.299   0.257  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.742  -2.903  -1.465  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.879  -2.087  -3.636  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.811  -1.390  -4.358  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.566   1.483  -1.756  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.075  -0.142   0.390  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.772  -0.879   0.349  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.077   0.537  -1.058  1.00  0.00           H  
HETATM   49  H11 UNL     1      -2.653  -0.247  -1.926  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.296  -1.932  -1.796  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.563  -4.177  -1.379  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.154  -3.201  -2.059  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.987  -4.154  -0.580  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.922  -0.852  -0.523  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.356  -2.858  -0.071  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.300   0.676   1.003  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.427  -0.558   2.272  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.857   0.244   2.754  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.128   3.319   1.879  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.892   3.051   3.334  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.874   4.563   2.359  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.886   2.964   2.511  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.084   3.450  -0.225  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.498   5.275   0.911  1.00  0.00           H  
HETATM   65  H27 UNL     1       0.975   3.203  -1.863  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.350   3.557   0.192  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.528   1.119  -1.816  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.784   1.675   0.192  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.840  -0.592   2.108  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   33   45
CONECT   12   13   27   46
CONECT   13   14
CONECT   14   15   23   47
CONECT   15   16   48   49
CONECT   16   17   19   50
CONECT   17   18
CONECT   18   51   52   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   24
CONECT   24   25   58
CONECT   25   26   26   26
CONECT   27   28
CONECT   28   29   31   59
CONECT   29   30   60   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   66
CONECT   35   36   67
CONECT   36   37   37   68
CONECT   37   38
CONECT   38   69
END

HMDB0034774
     RDKit          3D
3-Demethylsimmondsin 2'-(Z)-ferulate
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.3026   -3.9031    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -2.5644    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.6136    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -1.8925   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -0.9556   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -1.3767   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.9894   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.1044   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.1978   -3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.5390   -1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.3647   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.9303    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.1296    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.0149    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.2517   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.5867   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.4591   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -3.5163   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -1.3269    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -2.4930    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.3285    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -0.8073    2.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.0882    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.0664    2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.0038    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.0410    4.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    1.5962    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    2.9299    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    3.4558    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    3.1326    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    3.5618    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    4.8718    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    2.7563   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.6913   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.3204   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.6702   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.3025    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    0.0510    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -4.4807    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -4.0181   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -4.2989    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -2.9032   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -2.0870   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3899   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.4828   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.1416    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.8788    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.5368   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2469   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.9315   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -4.1766   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -3.2008   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -4.1535   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.8521   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562   -2.8577   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    0.6762    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.5582    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.2442    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.3190    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    3.0505    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    4.5628    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    2.9639    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    3.4496   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    5.2753    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    3.2026   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    3.5571    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.1188   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.6746    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -0.5919    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 33 11  1  0
 23 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 38 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Demethylsimmondsin 2'-(Z)-ferulic acid	Generator
2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₁NO₁₂

Average Molecular Weight

537.5131

Monoisotopic Molecular Weight

537.184625461

IUPAC Name

2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

162290-39-3

SMILES

COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O

InChI Identifier

InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-

InChI Key

RSANRMXIULPPSK-LNPZZTDESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenol ether
Styrene
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Benzenoid
Cyclitol or derivatives
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034774)
Cytoplasm (HMDB: HMDB0034774)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034774)

Source

Exogenous

Exogenous (HMDB: HMDB0034774)

Food

Food (HMDB: HMDB0034774)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0034774)
Coffea (HMDB: HMDB0034774)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034774)

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	1.14 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.98	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.11 m³·mol⁻¹	ChemAxon
Polarizability	51.22 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]+	216.379	30932474
DeepCCS	[M-H]-	213.984	30932474
DeepCCS	[M-2H]-	246.868	30932474
DeepCCS	[M+Na]+	222.292	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.3	32859911
AllCCS	[M+NH4]+	224.1	32859911
AllCCS	[M+Na]+	224.5	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Demethylsimmondsin 2'-(Z)-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O	5503.2	Standard polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O	4298.7	Standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O	4632.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4506.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4464.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4473.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4490.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4482.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4480.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4423.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4397.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4397.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4423.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4428.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4438.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4395.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4426.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4414.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4406.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4438.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4392.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4397.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4389.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4419.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4301.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4342.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4302.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4291.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4339.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4305.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4352.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #16	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4328.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #17	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4288.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #18	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4328.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #19	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4340.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4313.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #20	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4330.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4299.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4341.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4327.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4311.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4360.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4309.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4353.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4217.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4269.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4190.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4266.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4243.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4259.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4245.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4193.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4259.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4202.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4271.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4253.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4217.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4283.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,4TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4268.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4132.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4182.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4162.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4179.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4189.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,5TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4146.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4711.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4699.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4706.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4709.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4726.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,1TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4705.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4810.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4803.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4826.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4832.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4830.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4861.1	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4816.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4829.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4808.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4808.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4832.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4798.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4825.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4801.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,2TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4830.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4899.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4929.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4892.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4893.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4925.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4912.6	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4948.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #16	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4925.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #17	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4894.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #18	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4928.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #19	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4951.2	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4896.3	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #20	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4934.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4897.4	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O[Si](C)(C)C(C)(C)C)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4927.9	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4917.5	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4916.8	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4949.0	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4906.7	Semi standard non polar	33892256
3-Demethylsimmondsin 2'-(Z)-ferulate,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4930.3	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 - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9402140000-005b92c69c13e11346d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (2 TMS) - 70eV, Positive	splash10-0gdj-2910124000-18602e4c1be8d4c8f888	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - 3-Demethylsimmondsin 2'-(Z)-ferulate 10V, Positive-QTOF	splash10-0ff9-0933040000-0051ddaf65a9214b1123	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 20V, Positive-QTOF	splash10-0f89-0931000000-014f838b202dcb4d711a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 40V, Positive-QTOF	splash10-0udi-9841000000-13d3a6356177fa87b5bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 10V, Negative-QTOF	splash10-000g-0913040000-e27c123eff39eef0bd4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 20V, Negative-QTOF	splash10-0037-0901010000-a1ef49cf32c30cbb8523	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 40V, Negative-QTOF	splash10-004m-1900000000-df88e214a1f7fcec52d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 10V, Positive-QTOF	splash10-000i-0400190000-4a08bad431c6a6378206	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 20V, Positive-QTOF	splash10-0002-0910220000-29598717280bb7602fd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 40V, Positive-QTOF	splash10-0f6t-4911100000-03a8520904397eac5bef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 10V, Negative-QTOF	splash10-000i-0201090000-2d34e1166c1ff73591e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 20V, Negative-QTOF	splash10-052s-1606960000-f643236692075e29541d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylsimmondsin 2'-(Z)-ferulate 40V, Negative-QTOF	splash10-0541-2902100000-e620614ba2281024214b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013327

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751624

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Demethylsimmondsin 2'-(Z)-ferulate (HMDB0034774)

MOL for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

3D MOL for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

3D SDF for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

3D-SDF for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

PDB for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

3D PDB for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

SMILES for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

INCHI for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

Structure for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

3D Structure for HMDB0034774 (3-Demethylsimmondsin 2'-(Z)-ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra