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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:31:32 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039157

Secondary Accession Numbers

HMDB39157

Metabolite Identification

Common Name

Clovamide

Description

Clovamide belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Clovamide.

Structure

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

  Mrv0541 02241219222D          

 26 27  0  0  0  0            999 V2000
    4.1950    2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0039157
     RDKit          3D
Clovamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.7160   -0.4706    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.4542    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.1295   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.8255   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.6969   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -0.9671   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0416   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    1.3208   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    2.3421   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.5835   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    2.8999   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.5839   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.9490    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.3102    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.7480    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.2567    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.5793    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.5427    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    2.1621   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.1119   -2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.8511   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4984   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.0841   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2586    3.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -3.4168    3.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.9280    4.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -3.0490   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -2.4880   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -1.9835   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -0.1907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1163   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.6300   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.8502   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -2.7726    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.4546    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.2209    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -1.5291    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8561    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.5705    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    4.0831   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -0.4651   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.1161   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -2.3720    4.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 12  5  1  0
 23 16  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END

  Mrv0541 02241219222D          

 26 27  0  0  0  0            999 V2000
    4.1950    2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039157

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-

> <INCHI_KEY>
GPZFXSWMDFBRGS-UTCJRWHESA-N

> <FORMULA>
C18H17NO7

> <MOLECULAR_WEIGHT>
359.3301

> <EXACT_MASS>
359.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75022548747733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.041632343666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.951570646394782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2233875096558404

> <JCHEM_PKA_STRONGEST_BASIC>
0.7003314056331865

> <JCHEM_POLAR_SURFACE_AREA>
147.32

> <JCHEM_REFRACTIVITY>
92.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039157
     RDKit          3D
Clovamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.7160   -0.4706    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.4542    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.1295   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.8255   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.6969   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -0.9671   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0416   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    1.3208   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    2.3421   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.5835   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    2.8999   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.5839   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.9490    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.3102    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.7480    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.2567    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.5793    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.5427    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    2.1621   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.1119   -2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.8511   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4984   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.0841   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2586    3.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -3.4168    3.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.9280    4.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -3.0490   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -2.4880   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -1.9835   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -0.1907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1163   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.6300   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.8502   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -2.7726    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.4546    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.2209    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -1.5291    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8561    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.5705    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    4.0831   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -0.4651   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.1161   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -2.3720    4.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 12  5  1  0
 23 16  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.831   3.772   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.549   2.918   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.125   3.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.844   2.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.844   1.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.125   0.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.549   1.495   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.831   0.641   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.831  -0.214   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.407  -1.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.125  -0.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.844  -0.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.420  -0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.138  -1.068   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.284  -0.214   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.563   3.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.138   2.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.709   1.352   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.274   0.641   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.569  -3.061   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.854  -2.633   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.850  -3.772   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.844  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.125  -3.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.549  -2.491   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.831  -3.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   18                                                       
CONECT   16    4   17                                                       
CONECT   17   16   18                                                       
CONECT   18   15   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   14   20   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039157
HETATM    1  O1  UNL     1      -0.716  -0.471   1.052  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.240  -1.454   0.478  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.761  -2.130  -0.665  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.804  -1.825  -1.372  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.680  -0.697  -1.170  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.045  -0.967  -1.440  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.950   0.042  -1.387  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.595   1.321  -1.080  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.549   2.342  -1.030  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.267   1.584  -0.818  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.883   2.900  -0.499  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.321   0.584  -0.865  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.984  -1.949   1.059  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.561  -1.310   2.213  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.935  -0.748   1.910  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.827   0.257   0.821  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.604   1.579   1.145  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.498   2.543   0.167  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.619   2.162  -1.153  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.517   3.112  -2.173  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.843   0.851  -1.528  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.961   0.498  -2.887  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.943  -0.084  -0.521  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.590  -2.259   3.346  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.144  -3.417   3.178  1.00  0.00           O  
HETATM   26  O7  UNL     1       2.092  -1.928   4.594  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.222  -3.049  -1.026  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.063  -2.488  -2.236  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.335  -1.984  -1.686  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.007  -0.191  -1.601  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.512   2.116  -1.226  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.578   3.630  -0.466  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.295   0.850  -0.731  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.427  -2.773   0.618  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.916  -0.455   2.508  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.367  -0.221   2.782  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.631  -1.529   1.562  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.512   1.856   2.183  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.323   3.570   0.445  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.357   4.083  -2.025  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.125  -0.465  -3.140  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.118  -1.116  -0.791  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.930  -2.372   4.933  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6    6   12
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT    9   31
CONECT   10   11   12   12
CONECT   11   32
CONECT   12   33
CONECT   13   14   34
CONECT   14   15   24   35
CONECT   15   16   36   37
CONECT   16   17   17   23
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   21
CONECT   20   40
CONECT   21   22   23   23
CONECT   22   41
CONECT   23   42
CONECT   24   25   25   26
CONECT   26   43
END

HMDB0039157
     RDKit          3D
Clovamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.7160   -0.4706    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.4542    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.1295   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.8255   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.6969   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -0.9671   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0416   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    1.3208   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    2.3421   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.5835   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    2.8999   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.5839   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.9490    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.3102    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.7480    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.2567    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.5793    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.5427    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    2.1621   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.1119   -2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.8511   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4984   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.0841   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2586    3.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -3.4168    3.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.9280    4.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -3.0490   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -2.4880   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -1.9835   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -0.1907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1163   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.6300   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.8502   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -2.7726    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.4546    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.2209    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -1.5291    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8561    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.5705    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    4.0831   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -0.4651   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.1161   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -2.3720    4.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 12  5  1  0
 23 16  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Caffeoyl 3-hydroxytyrosine	HMDB
N-(3,4-Dihydroxycinnamoyl)dopa	HMDB
N-Caffeoyl dopa	HMDB
N-[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-3-hydroxytyrosine, 9ci	HMDB
3-(3,4-Dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}propanoate	Generator
Clovamide	MeSH

Chemical Formula

C₁₈H₁₇NO₇

Average Molecular Weight

359.3301

Monoisotopic Molecular Weight

359.100501903

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-

InChI Key

GPZFXSWMDFBRGS-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0039157)

Food

Tea

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.04	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.9 m³·mol⁻¹	ChemAxon
Polarizability	34.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.923	30932474
DeepCCS	[M-H]-	182.565	30932474
DeepCCS	[M-2H]-	216.536	30932474
DeepCCS	[M+Na]+	191.764	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clovamide	OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1	5608.1	Standard polar	33892256
Clovamide	OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1	3404.6	Standard non polar	33892256
Clovamide	OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1	3925.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clovamide,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	3779.1	Semi standard non polar	33892256
Clovamide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	3776.3	Semi standard non polar	33892256
Clovamide,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	3775.1	Semi standard non polar	33892256
Clovamide,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	3791.7	Semi standard non polar	33892256
Clovamide,1TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	3786.0	Semi standard non polar	33892256
Clovamide,1TMS,isomer #6	C[Si](C)(C)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C(O)=C1)C(=O)O	3768.7	Semi standard non polar	33892256
Clovamide,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	3632.1	Semi standard non polar	33892256
Clovamide,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	3655.2	Semi standard non polar	33892256
Clovamide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	3645.8	Semi standard non polar	33892256
Clovamide,2TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	3627.0	Semi standard non polar	33892256
Clovamide,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	3690.7	Semi standard non polar	33892256
Clovamide,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C)C=C1O	3650.6	Semi standard non polar	33892256
Clovamide,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C)=CC=C1O	3637.2	Semi standard non polar	33892256
Clovamide,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	3607.7	Semi standard non polar	33892256
Clovamide,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1	3617.5	Semi standard non polar	33892256
Clovamide,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1	3622.7	Semi standard non polar	33892256
Clovamide,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3659.1	Semi standard non polar	33892256
Clovamide,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1O	3692.2	Semi standard non polar	33892256
Clovamide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	3685.2	Semi standard non polar	33892256
Clovamide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C	3677.8	Semi standard non polar	33892256
Clovamide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	3639.7	Semi standard non polar	33892256
Clovamide,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	3571.2	Semi standard non polar	33892256
Clovamide,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3494.3	Semi standard non polar	33892256
Clovamide,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	3634.8	Semi standard non polar	33892256
Clovamide,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O	3638.8	Semi standard non polar	33892256
Clovamide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)[Si](C)(C)C)C=C1O	3547.7	Semi standard non polar	33892256
Clovamide,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	3639.2	Semi standard non polar	33892256
Clovamide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	3548.8	Semi standard non polar	33892256
Clovamide,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3572.2	Semi standard non polar	33892256
Clovamide,3TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(NC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC=C1O	3620.5	Semi standard non polar	33892256
Clovamide,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)C=C1O	3524.4	Semi standard non polar	33892256
Clovamide,3TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)=CC=C1O	3531.1	Semi standard non polar	33892256
Clovamide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1	3562.8	Semi standard non polar	33892256
Clovamide,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	3583.0	Semi standard non polar	33892256
Clovamide,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1	3570.6	Semi standard non polar	33892256
Clovamide,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3485.3	Semi standard non polar	33892256
Clovamide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1	3529.4	Semi standard non polar	33892256
Clovamide,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1	3540.3	Semi standard non polar	33892256
Clovamide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3473.7	Semi standard non polar	33892256
Clovamide,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3570.4	Semi standard non polar	33892256
Clovamide,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3489.3	Semi standard non polar	33892256
Clovamide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1	3584.1	Semi standard non polar	33892256
Clovamide,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3491.0	Semi standard non polar	33892256
Clovamide,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1O[Si](C)(C)C	3661.6	Semi standard non polar	33892256
Clovamide,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)C=C1O	3545.8	Semi standard non polar	33892256
Clovamide,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	3551.4	Semi standard non polar	33892256
Clovamide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)=CC=C1O	3553.1	Semi standard non polar	33892256
Clovamide,4TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	3527.6	Semi standard non polar	33892256
Clovamide,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1	3594.1	Semi standard non polar	33892256
Clovamide,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3489.3	Semi standard non polar	33892256
Clovamide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3588.3	Semi standard non polar	33892256
Clovamide,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3503.5	Semi standard non polar	33892256
Clovamide,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3505.0	Semi standard non polar	33892256
Clovamide,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3560.5	Semi standard non polar	33892256
Clovamide,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3462.0	Semi standard non polar	33892256
Clovamide,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3471.8	Semi standard non polar	33892256
Clovamide,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3619.6	Semi standard non polar	33892256
Clovamide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3533.9	Semi standard non polar	33892256
Clovamide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3542.8	Semi standard non polar	33892256
Clovamide,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3548.5	Semi standard non polar	33892256
Clovamide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3510.1	Semi standard non polar	33892256
Clovamide,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(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	3587.8	Semi standard non polar	33892256
Clovamide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3573.1	Semi standard non polar	33892256
Clovamide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3104.0	Standard non polar	33892256
Clovamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	4084.5	Semi standard non polar	33892256
Clovamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4080.7	Semi standard non polar	33892256
Clovamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	4071.9	Semi standard non polar	33892256
Clovamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O	4087.7	Semi standard non polar	33892256
Clovamide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)=CC=C1O	4082.3	Semi standard non polar	33892256
Clovamide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C(O)=C1)C(=O)O	4062.5	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	4258.4	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	4291.3	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	4282.5	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4207.4	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4255.3	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O	4227.3	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	4217.6	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	4244.8	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4251.2	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4258.0	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4224.1	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1O	4331.1	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1O	4322.0	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4230.4	Semi standard non polar	33892256
Clovamide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	4231.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O)=C1	4381.1	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4290.9	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(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	4485.9	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C\C2=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	4514.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(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	4436.0	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	4461.7	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	4411.7	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4356.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(NC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC=C1O	4455.5	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(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	4379.6	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	4361.8	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4475.7	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(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	4344.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4456.6	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4323.0	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4411.9	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4398.3	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4285.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4392.4	Semi standard non polar	33892256
Clovamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4307.5	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4590.8	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4430.4	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)NC(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	4626.8	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)N(C(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	4559.2	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	4564.9	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)N(C(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)=CC=C1O	4539.6	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4501.3	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4568.9	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4454.4	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4605.9	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4512.1	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4489.5	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4540.2	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4445.4	Semi standard non polar	33892256
Clovamide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4430.5	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 - Clovamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-0901000000-077187187ce74b3c30a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovamide GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3041098000-addb0d4577038a3bdc60	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Clovamide 10V, Positive-QTOF	splash10-03dj-0908000000-d2a3166e264e3f62d300	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 20V, Positive-QTOF	splash10-0w29-0901000000-e895b506bc8ed6bd1c3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 40V, Positive-QTOF	splash10-00di-0900000000-b46c55065488cb80db9c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 10V, Negative-QTOF	splash10-0a4i-0219000000-552089c75172347b352a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 20V, Negative-QTOF	splash10-08fr-1935000000-c873da49a7630ff78d50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 40V, Negative-QTOF	splash10-006x-6900000000-1b350f2624774f023d29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 10V, Negative-QTOF	splash10-0a4i-0009000000-1fb19f159d356abf519c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 20V, Negative-QTOF	splash10-03ki-0911000000-f8596575f629e7eaa43f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 40V, Negative-QTOF	splash10-0079-1900000000-872a2c9f83a867e17fe6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 10V, Positive-QTOF	splash10-03di-0409000000-5a01b1b3c938a5799057	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 20V, Positive-QTOF	splash10-03di-0901000000-a99a3e688da4ad8d734a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovamide 40V, Positive-QTOF	splash10-00ri-2910000000-2e715e2575b997407556	2021-09-24	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

550

FooDB ID

FDB018677

KNApSAcK ID

Not Available

Chemspider ID

35014756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clovamide

METLIN ID

Not Available

PubChem Compound

45934470

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 Clovamide (HMDB0039157)

MOL for HMDB0039157 (Clovamide)

3D MOL for HMDB0039157 (Clovamide)

3D SDF for HMDB0039157 (Clovamide)

3D-SDF for HMDB0039157 (Clovamide)

PDB for HMDB0039157 (Clovamide)

3D PDB for HMDB0039157 (Clovamide)

SMILES for HMDB0039157 (Clovamide)

INCHI for HMDB0039157 (Clovamide)

Structure for HMDB0039157 (Clovamide)

3D Structure for HMDB0039157 (Clovamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra