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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:47 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034585

Secondary Accession Numbers

HMDB34585

Metabolite Identification

Common Name

Schizotenuin F

Description

Schizotenuin F belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Schizotenuin F has been detected, but not quantified in, several different foods, such as black tea, herbal tea, herbs and spices, green tea, and teas (Camellia sinensis). This could make schizotenuin F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Schizotenuin F.

Structure

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


  Mrv0541 05061307552D          

 40 42  0  0  0  0            999 V2000
    2.1434    2.8875    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    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
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
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 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
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 21 19  2  0  0  0  0
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 23  8  1  0  0  0  0
 23 22  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26  9  1  0  0  0  0
 27 24  1  0  0  0  0
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 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 26  2  0  0  0  0
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 37 28  2  0  0  0  0
 38  1  1  0  0  0  0
 38 28  1  0  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
M  END

HMDB0034585
     RDKit          3D
Schizotenuin F
 64 66  0  0  0  0  0  0  0  0999 V2000
   -4.7842    4.3369    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    2.9838    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    2.4669    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    3.2855    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    1.0845    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7162    0.6658    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.6979   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848   -1.7637    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -3.0611   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205   -3.2900   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -4.5709   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -2.2348   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8068   -2.4574   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.9651   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.2251    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    0.2864    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3156    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.4258   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4931    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.5272   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.4498   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.4071   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1082   -0.2333    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -1.2035    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -2.4473    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2175   -1.0044   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.3939   -1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.8226   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.5555    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.6660    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.7428    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6056   -1.4006   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2594   -2.4160    2.4331 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
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 12 13  1  0
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  5 15  1  0
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 37 62  1  0
 38 63  1  0
 40 64  1  0
M  END


  Mrv0541 05061307552D          

 40 42  0  0  0  0            999 V2000
    2.1434    2.8875    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
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 37 28  2  0  0  0  0
 38  1  1  0  0  0  0
 38 28  1  0  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034585

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-

> <INCHI_KEY>
JRSJLGASDWZQGF-ILWOKKNDSA-N

> <FORMULA>
C28H24O12

> <MOLECULAR_WEIGHT>
552.483

> <EXACT_MASS>
552.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.54116339694136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.527823616

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.758367611013547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0978765030241857

> <JCHEM_PKA_STRONGEST_BASIC>
-5.147693296001415

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
140.92929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034585
     RDKit          3D
Schizotenuin F
 64 66  0  0  0  0  0  0  0  0999 V2000
   -4.7842    4.3369    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    2.9838    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    2.4669    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    3.2855    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    1.0845    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7162    0.6658    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.6979   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848   -1.7637    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -3.0611   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205   -3.2900   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -4.5709   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -2.2348   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8068   -2.4574   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.9651   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.2251    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    0.2864    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3156    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.4258   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4931    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.5272   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.4498   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.4071   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.2835   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.3837   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.2017   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.3127    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.1224    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    1.2316    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    1.1314    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -0.1154    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -0.2333    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -1.2035    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -2.4473    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -1.1133    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -1.0044   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.3939   -1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.8226   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.5555    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.6660    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.7428    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    4.4739    3.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    5.0202    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    4.6628    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932    1.3731   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -1.6406    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -3.8904    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -5.4037   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439   -1.6567   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.1452   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    2.0828   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    2.2496   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.2648    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.2500   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.0737   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    1.3060    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.4631    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    2.2152    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    1.9822    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.1262    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   -3.2830    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -1.9747    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.4006   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.3058    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -2.4160    2.4331 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 25 35  1  0
 35 36  2  0
 35 37  1  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 14  7  1  0
 39 16  1  0
 34 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 37 62  1  0
 38 63  1  0
 40 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1   38                                                            
CONECT    2    6   16                                                       
CONECT    3    7   17                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    2   18                                                       
CONECT    7    3   19                                                       
CONECT    8    4   23                                                       
CONECT    9    5   26                                                       
CONECT   10   15   22                                                       
CONECT   11   16   20                                                       
CONECT   12   17   21                                                       
CONECT   13   16   24                                                       
CONECT   14   17   25                                                       
CONECT   15    4    5   10                                                  
CONECT   16    2   11   13                                                  
CONECT   17    3   12   14                                                  
CONECT   18    6   20   29                                                  
CONECT   19    7   21   30                                                  
CONECT   20   11   18   31                                                  
CONECT   21   12   19   32                                                  
CONECT   22   10   23   33                                                  
CONECT   23    8   22   39                                                  
CONECT   24   13   27   40                                                  
CONECT   25   14   28   39                                                  
CONECT   26    9   34   40                                                  
CONECT   27   24   35   36                                                  
CONECT   28   25   37   38                                                  
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38    1   28                                                       
CONECT   39   23   25                                                       
CONECT   40   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0034585
HETATM    1  C1  UNL     1      -4.784   4.337   2.502  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.760   2.984   2.078  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.741   2.467   1.249  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.656   3.285   0.899  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.747   1.085   0.796  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.716   0.666   0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.820  -0.698  -0.506  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.485  -1.764   0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.588  -3.061  -0.233  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.021  -3.290  -1.509  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.129  -4.571  -2.031  1.00  0.00           O  
HETATM   12  C9  UNL     1      -7.361  -2.235  -2.310  1.00  0.00           C  
HETATM   13  O4  UNL     1      -7.807  -2.457  -3.621  1.00  0.00           O  
HETATM   14  C10 UNL     1      -7.253  -0.965  -1.791  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.767   0.225   1.176  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.436   0.286   0.896  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.935   1.316   0.138  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.591   1.426  -0.176  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.715   0.493   0.271  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.724   0.527  -0.010  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.323   1.450  -0.711  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.763   1.407  -0.942  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.363   2.283  -1.613  1.00  0.00           O  
HETATM   24  O7  UNL     1       3.492   0.384  -0.414  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.895   0.202  -0.547  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.566   0.313   0.780  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.022   0.122   0.646  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.810   1.232   0.378  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.172   1.131   0.256  1.00  0.00           C  
HETATM   30  C23 UNL     1       9.751  -0.115   0.407  1.00  0.00           C  
HETATM   31  O8  UNL     1      11.108  -0.233   0.287  1.00  0.00           O  
HETATM   32  C24 UNL     1       8.979  -1.204   0.669  1.00  0.00           C  
HETATM   33  O9  UNL     1       9.578  -2.447   0.817  1.00  0.00           O  
HETATM   34  C25 UNL     1       7.614  -1.113   0.794  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.218  -1.004  -1.314  1.00  0.00           C  
HETATM   36  O10 UNL     1       6.370  -1.394  -1.607  1.00  0.00           O  
HETATM   37  O11 UNL     1       4.172  -1.823  -1.780  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.197  -0.555   1.037  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.545  -0.666   1.352  1.00  0.00           C  
HETATM   40  O12 UNL     1      -2.940  -1.743   2.120  1.00  0.00           O  
HETATM   41  H1  UNL     1      -5.433   4.474   3.393  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.109   5.020   1.685  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.764   4.663   2.784  1.00  0.00           H  
HETATM   44  H4  UNL     1      -7.493   1.373  -0.287  1.00  0.00           H  
HETATM   45  H5  UNL     1      -6.136  -1.641   1.301  1.00  0.00           H  
HETATM   46  H6  UNL     1      -6.320  -3.890   0.397  1.00  0.00           H  
HETATM   47  H7  UNL     1      -6.897  -5.404  -1.506  1.00  0.00           H  
HETATM   48  H8  UNL     1      -8.044  -1.657  -4.168  1.00  0.00           H  
HETATM   49  H9  UNL     1      -7.521  -0.145  -2.422  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.591   2.083  -0.240  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.227   2.250  -0.775  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.374  -0.265   0.384  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.768   2.250  -1.127  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.245   1.074  -1.164  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.402   1.306   1.236  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.213  -0.463   1.510  1.00  0.00           H  
HETATM   57  H17 UNL     1       7.361   2.215   0.258  1.00  0.00           H  
HETATM   58  H18 UNL     1       9.825   1.982   0.045  1.00  0.00           H  
HETATM   59  H19 UNL     1      11.547  -1.126   0.393  1.00  0.00           H  
HETATM   60  H20 UNL     1       9.034  -3.283   1.015  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.001  -1.975   1.003  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.606  -1.401  -2.513  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.506  -1.306   1.398  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.259  -2.416   2.433  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   15
CONECT    6    7   44
CONECT    7    8    8   14
CONECT    8    9   45
CONECT    9   10   10   46
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   14   14
CONECT   13   48
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   39
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   38
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   35   54
CONECT   26   27   55   56
CONECT   27   28   28   34
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31   32
CONECT   31   59
CONECT   32   33   34   34
CONECT   33   60
CONECT   34   61
CONECT   35   36   36   37
CONECT   37   62
CONECT   38   39   39   63
CONECT   39   40
CONECT   40   64
END

HMDB0034585
     RDKit          3D
Schizotenuin F
 64 66  0  0  0  0  0  0  0  0999 V2000
   -4.7842    4.3369    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    2.9838    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    2.4669    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    3.2855    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    1.0845    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7162    0.6658    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.6979   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848   -1.7637    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -3.0611   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205   -3.2900   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -4.5709   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -2.2348   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8068   -2.4574   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.9651   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.2251    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    0.2864    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3156    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.4258   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4931    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.5272   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.4498   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.4071   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.2835   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.3837   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.2017   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.3127    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.1224    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    1.2316    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    1.1314    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -0.1154    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -0.2333    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -1.2035    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -2.4473    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -1.1133    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -1.0044   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.3939   -1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.8226   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.5555    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.6660    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.7428    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    4.4739    3.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    5.0202    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    4.6628    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932    1.3731   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -1.6406    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -3.8904    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -5.4037   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439   -1.6567   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.1452   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    2.0828   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    2.2496   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.2648    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.2500   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.0737   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    1.3060    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.4631    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    2.2152    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    1.9822    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.1262    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   -3.2830    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -1.9747    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.4006   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.3058    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -2.4160    2.4331 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 25 35  1  0
 35 36  2  0
 35 37  1  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 14  7  1  0
 39 16  1  0
 34 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 37 62  1  0
 38 63  1  0
 40 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl melitrate a	HMDB
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoate	Generator

Chemical Formula

C₂₈H₂₄O₁₂

Average Molecular Weight

552.483

Monoisotopic Molecular Weight

552.126776232

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

127498-36-6

SMILES

COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-

InChI Key

JRSJLGASDWZQGF-ILWOKKNDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Cinnamic acid ester
Phenoxyacetate
3-phenylpropanoic-acid
Tricarboxylic acid or derivatives
Phenoxy compound
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034585)

Cellular substructure

Membrane (HMDB: HMDB0034585)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034585)

Source

Exogenous

Food

Food (HMDB: HMDB0034585)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034585)

Not Available

Nutrient (HMDB: HMDB0034585)

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	14.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.53	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.93 m³·mol⁻¹	ChemAxon
Polarizability	53.54 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]+	221.446	30932474
DeepCCS	[M-H]-	219.551	30932474
DeepCCS	[M-2H]-	252.79	30932474
DeepCCS	[M+Na]+	227.076	30932474
AllCCS	[M+H]+	225.8	32859911
AllCCS	[M+H-H2O]+	224.3	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schizotenuin F	COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1	8443.9	Standard polar	33892256
Schizotenuin F	COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1	4763.3	Standard non polar	33892256
Schizotenuin F	COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1	5053.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Schizotenuin F,1TMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	5091.4	Semi standard non polar	33892256
Schizotenuin F,1TMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4948.7	Semi standard non polar	33892256
Schizotenuin F,1TMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4957.3	Semi standard non polar	33892256
Schizotenuin F,1TMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4953.0	Semi standard non polar	33892256
Schizotenuin F,1TMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4973.5	Semi standard non polar	33892256
Schizotenuin F,1TMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4964.2	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4883.8	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #10	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4808.0	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #11	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4813.6	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #12	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4790.0	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #13	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4792.8	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #14	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4799.3	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #15	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4870.2	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4891.7	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4884.5	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4866.4	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4900.0	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4788.3	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #7	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4793.0	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #8	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4842.8	Semi standard non polar	33892256
Schizotenuin F,2TMS,isomer #9	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4770.5	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4848.0	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #10	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4732.2	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #11	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4752.9	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #12	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4748.2	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #13	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4694.6	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #14	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4753.0	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #15	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4695.1	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #16	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4721.1	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #17	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	4766.3	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #18	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4720.8	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #19	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4717.6	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4772.6	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #20	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4758.0	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4757.0	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4752.2	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4777.8	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4760.0	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #7	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4756.5	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #8	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4819.4	Semi standard non polar	33892256
Schizotenuin F,3TMS,isomer #9	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4746.7	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	4777.0	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #10	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4724.7	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #11	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	4762.8	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #12	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4703.5	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #13	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4700.9	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #14	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O	4696.9	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #15	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O	4722.3	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4765.6	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4754.1	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4760.3	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4717.4	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4703.7	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #7	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	4757.6	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #8	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4716.9	Semi standard non polar	33892256
Schizotenuin F,4TMS,isomer #9	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	4697.7	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5356.9	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5234.3	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5251.4	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5245.1	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5260.3	Semi standard non polar	33892256
Schizotenuin F,1TBDMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5248.8	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5425.7	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #10	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5387.7	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #11	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5396.7	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #12	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5343.1	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #13	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5329.2	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #14	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5339.2	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #15	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	5385.0	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5427.8	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5433.0	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5405.3	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5428.6	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5356.4	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #7	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5363.4	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #8	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5364.9	Semi standard non polar	33892256
Schizotenuin F,2TBDMS,isomer #9	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5312.1	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #1	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5532.9	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #10	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5444.4	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #11	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5496.4	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #12	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5517.9	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #13	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5434.0	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #14	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	5515.8	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #15	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5444.4	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #16	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5432.3	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #17	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	5547.2	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #18	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5482.3	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #19	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5488.3	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #2	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5580.6	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #20	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	5434.2	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #3	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5531.4	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #4	COC(=O)/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5464.9	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #5	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5572.6	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #6	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5523.6	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #7	COC(=O)/C(=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5469.4	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #8	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5524.5	Semi standard non polar	33892256
Schizotenuin F,3TBDMS,isomer #9	COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5489.1	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 - Schizotenuin F GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1903010000-13690b67a941258853bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9830305000-5676cae218c80bf8783f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS ("Schizotenuin F,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schizotenuin F GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 10V, Positive-QTOF	splash10-11c9-0805090000-8121126704bc47c03410	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 20V, Positive-QTOF	splash10-06z1-0902010000-31cec73bd89d85957d07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 40V, Positive-QTOF	splash10-008i-0900000000-4d3a9fd71d20857aa695	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 10V, Negative-QTOF	splash10-0ufr-0906180000-f381a19d480d4fff3c86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 20V, Negative-QTOF	splash10-00bi-0918010000-b9d5bef3bd36b0c8ad87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 40V, Negative-QTOF	splash10-004i-0902000000-1a8b8fe6cf8451f3dd8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 10V, Negative-QTOF	splash10-0kdi-0301790000-f12f88587e27a4f01e0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 20V, Negative-QTOF	splash10-003j-0927430000-8ec31c4a819eca6c247e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 40V, Negative-QTOF	splash10-022a-0914320000-15a76b9ea29a75d69d46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 10V, Positive-QTOF	splash10-0a4r-0217090000-7b81e915238957ce4175	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 20V, Positive-QTOF	splash10-054t-0819110000-7878a6a13223af67695e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schizotenuin F 40V, Positive-QTOF	splash10-07p0-0901000000-0226f2a8365988021648	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013101

KNApSAcK ID

C00039758

Chemspider ID

8523023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10347565

PDB ID

Not Available

ChEBI ID

169046

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1844231

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 Schizotenuin F (HMDB0034585)

MOL for HMDB0034585 (Schizotenuin F)

3D MOL for HMDB0034585 (Schizotenuin F)

3D SDF for HMDB0034585 (Schizotenuin F)

3D-SDF for HMDB0034585 (Schizotenuin F)

PDB for HMDB0034585 (Schizotenuin F)

3D PDB for HMDB0034585 (Schizotenuin F)

SMILES for HMDB0034585 (Schizotenuin F)

INCHI for HMDB0034585 (Schizotenuin F)

Structure for HMDB0034585 (Schizotenuin F)

3D Structure for HMDB0034585 (Schizotenuin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra