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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:20:44 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033599

Secondary Accession Numbers

HMDB33599

Metabolite Identification

Common Name

Vignatic acid A

Description

Vignatic acid A, also known as vignatate a, belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Vignatic acid A has been detected, but not quantified in, pulses. This could make vignatic acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vignatic acid A.

Structure

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


  Mrv0541 02241214522D          

 40 42  0  0  0  0            999 V2000
    0.0000    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0033599
     RDKit          3D
Vignatic acid A
 79 81  0  0  0  0  0  0  0  0999 V2000
    6.7683    0.1116    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.9127    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    0.3897    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.7188    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2053   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    2.5430   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.9180   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    1.8272   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.3582   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -0.8242   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.0742    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.0755    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.3972    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.4972    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.9022    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.9503    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    3.7018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    4.6721    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    4.8939   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    4.1546   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    3.2152   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.5810    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.0282    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.3259    1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.7362    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.5714    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.4707    3.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -2.5735    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.5844    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0169    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.5275   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.7999   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.5577   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -3.0607    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7917    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.8258   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.0307   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.6490   -2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.9819   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.8389   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.6921   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.8227   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -0.2751    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    1.9475    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -0.2599    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2598    3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   -0.1322    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2945    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    1.4533    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.6732   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    2.7226   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.1016   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.0096   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -0.5285    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.3343   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.0157    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.8810    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    3.5891    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    5.2779    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    5.6464   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    4.3457   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.6500   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    1.1925    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.3198    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -3.5260    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -1.0459    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -2.4349    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.8982   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.3259   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -3.7223    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.3474    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.6922   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.0966   -3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -3.8476   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.0163   -4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.0686   -4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.1322   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.0852   -4.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.2380   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 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
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 10  1  0
 21 16  1  0
 35 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END


  Mrv0541 02241214522D          

 40 42  0  0  0  0            999 V2000
    0.0000    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033599

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)

> <INCHI_KEY>
OEJLUFSEWIDXDN-UHFFFAOYSA-N

> <FORMULA>
C30H39N3O7

> <MOLECULAR_WEIGHT>
553.6466

> <EXACT_MASS>
553.278800617

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.5879186365944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-benzyl-4-(2-hydroxy-4-methylpentanamido)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.1034424639999996

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.062256243214769

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637134624538001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.599488613533822

> <JCHEM_POLAR_SURFACE_AREA>
154.06

> <JCHEM_REFRACTIVITY>
146.8035999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-benzyl-4-(2-hydroxy-4-methylpentanamido)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033599
     RDKit          3D
Vignatic acid A
 79 81  0  0  0  0  0  0  0  0999 V2000
    6.7683    0.1116    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.9127    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    0.3897    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.7188    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2053   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    2.5430   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.9180   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    1.8272   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.3582   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -0.8242   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.0742    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.0755    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.3972    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.4972    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.9022    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.9503    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    3.7018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    4.6721    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    4.8939   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    4.1546   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    3.2152   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.5810    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.0282    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.3259    1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.7362    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.5714    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.4707    3.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -2.5735    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.5844    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0169    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.5275   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.7999   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.5577   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -3.0607    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7917    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.8258   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.0307   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.6490   -2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.9819   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.8389   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.6921   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.8227   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -0.2751    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    1.9475    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -0.2599    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2598    3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   -0.1322    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2945    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    1.4533    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.6732   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    2.7226   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.1016   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.0096   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -0.5285    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.3343   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.0157    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.8810    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    3.5891    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    5.2779    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    5.6464   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    4.3457   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.6500   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    1.1925    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.3198    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -3.5260    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -1.0459    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -2.4349    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.8982   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.3259   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -3.7223    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.3474    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.6922   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.0966   -3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -3.8476   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.0163   -4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.0686   -4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.1322   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.0852   -4.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.2380   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 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
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 10  1  0
 21 16  1  0
 35 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   2.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   4.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   5.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   5.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   4.315   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.310   4.315   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.850   4.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080   2.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620   2.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310   1.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.160   2.981   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.850   1.646   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -3.080   0.312   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.770   1.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.646   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.312   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.540   0.312   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.369   2.529   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.975   2.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.310  -1.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.080  -2.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.770  -1.023   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.310  -3.692   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.620  -2.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.389  -3.692   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.929  -3.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.620  -5.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.389   1.646   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.389   4.315   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.929   1.646   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.929   4.315   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.310  -1.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310  -2.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.975  -3.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.975  -4.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310  -5.647   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.642  -4.877   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.642  -3.335   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8    3   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9   30   31                                                  
CONECT   12    9   15   16                                                  
CONECT   13   10   32   33                                                  
CONECT   14   10   17                                                       
CONECT   15   12   22                                                       
CONECT   16   12   18   20                                                  
CONECT   17   14   19   21                                                  
CONECT   18   16   19                                                       
CONECT   19   17   18   34                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   15   23   24                                                  
CONECT   23   22   25   26                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   19   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0033599
HETATM    1  C1  UNL     1       6.768   0.112   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.084   0.913   1.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.519   0.390   2.615  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.578   0.719   1.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.212   1.205  -0.297  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.552   2.543  -0.404  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.776   0.918  -0.610  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.065   1.827  -1.064  1.00  0.00           O  
HETATM    9  N1  UNL     1       2.268  -0.358  -0.387  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.888  -0.824  -0.639  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.324  -1.074   0.709  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.877  -2.075   1.308  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.685  -0.397   1.394  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.700   0.497   0.879  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.991   1.902   0.987  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.853   2.950   0.460  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.757   3.702   1.155  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.542   4.672   0.527  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.416   4.894  -0.833  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.519   4.155  -1.544  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.770   3.215  -0.899  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.909   0.581   1.767  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.472   1.028   2.937  1.00  0.00           O  
HETATM   24  N3  UNL     1      -4.243   0.326   1.638  1.00  0.00           N  
HETATM   25  C18 UNL     1      -5.177  -0.736   1.904  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.920  -1.571   3.095  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.961  -1.471   3.885  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.817  -2.573   3.391  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.347  -1.584   0.652  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.058  -2.017   0.038  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.668  -1.528  -1.171  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.357  -1.800  -1.710  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.485  -2.558  -0.999  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.874  -3.061   0.210  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.171  -2.792   0.740  1.00  0.00           C  
HETATM   36  O7  UNL     1      -0.190  -2.826  -1.468  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.927  -2.031  -1.509  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.071  -1.649  -2.991  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.077  -2.982  -3.755  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.266  -0.839  -3.303  1.00  0.00           C  
HETATM   41  H1  UNL     1       6.129  -0.692  -0.241  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.963   0.823  -0.669  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.732  -0.275   0.600  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.397   1.948   1.173  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.733  -0.260   3.074  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.723   1.260   3.259  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.476  -0.132   2.447  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.261  -0.295   1.310  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.077   1.453   1.791  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.875   0.673  -1.054  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.859   2.723  -1.343  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.915  -1.102  -0.004  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.334  -0.010  -1.121  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.760  -0.529   2.457  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.850   0.334  -0.157  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.857   2.016   2.089  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.020   1.881   0.530  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.899   3.589   2.196  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.262   5.278   1.054  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.024   5.646  -1.332  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.435   4.346  -2.618  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.066   2.650  -1.506  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.837   1.192   1.221  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.214  -0.320   2.113  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.785  -3.526   3.134  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.077  -1.046   0.055  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.015  -2.435   1.023  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.165  -0.898  -1.965  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.235  -1.326  -2.724  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.273  -3.722   0.902  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.217  -3.347   1.722  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.817  -2.692  -1.275  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.161  -1.097  -3.288  1.00  0.00           H  
HETATM   74  H34 UNL     1       0.947  -3.848  -3.093  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.246  -3.016  -4.500  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.068  -3.069  -4.245  1.00  0.00           H  
HETATM   77  H37 UNL     1       3.084  -1.132  -2.617  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.685  -1.085  -4.332  1.00  0.00           H  
HETATM   79  H39 UNL     1       2.137   0.238  -3.272  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6    7   50
CONECT    6   51
CONECT    7    8    8    9
CONECT    9   10   52
CONECT   10   11   37   53
CONECT   11   12   12   13
CONECT   13   14   54
CONECT   14   15   22   55
CONECT   15   16   56   57
CONECT   16   17   17   21
CONECT   17   18   58
CONECT   18   19   19   59
CONECT   19   20   60
CONECT   20   21   21   61
CONECT   21   62
CONECT   22   23   23   24
CONECT   24   25   63
CONECT   25   26   29   64
CONECT   26   27   27   28
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   31   31   35
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34   36
CONECT   34   35   35   70
CONECT   35   71
CONECT   36   37
CONECT   37   38   72
CONECT   38   39   40   73
CONECT   39   74   75   76
CONECT   40   77   78   79
END

HMDB0033599
     RDKit          3D
Vignatic acid A
 79 81  0  0  0  0  0  0  0  0999 V2000
    6.7683    0.1116    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.9127    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    0.3897    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.7188    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2053   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    2.5430   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.9180   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    1.8272   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.3582   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -0.8242   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.0742    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.0755    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.3972    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.4972    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.9022    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.9503    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    3.7018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    4.6721    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    4.8939   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    4.1546   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    3.2152   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.5810    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.0282    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.3259    1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.7362    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.5714    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.4707    3.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -2.5735    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.5844    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0169    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.5275   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.7999   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.5577   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -3.0607    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714   -2.7917    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.8258   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.0307   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.6490   -2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.9819   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.8389   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.6921   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.8227   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -0.2751    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    1.9475    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -0.2599    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2598    3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   -0.1322    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2945    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    1.4533    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.6732   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    2.7226   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.1016   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.0096   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -0.5285    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.3343   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.0157    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.8810    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    3.5891    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    5.2779    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    5.6464   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    4.3457   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.6500   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    1.1925    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.3198    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -3.5260    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -1.0459    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -2.4349    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.8982   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.3259   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -3.7223    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.3474    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.6922   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.0966   -3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -3.8476   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.0163   -4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.0686   -4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.1322   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.0852   -4.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.2380   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 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
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 10  1  0
 21 16  1  0
 35 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vignatate a	Generator
7-Benzyl-4-[(1,2-dihydroxy-4-methylpentylidene)amino]-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylate	HMDB

Chemical Formula

C₃₀H₃₉N₃O₇

Average Molecular Weight

553.6466

Monoisotopic Molecular Weight

553.278800617

IUPAC Name

7-benzyl-4-(2-hydroxy-4-methylpentanamido)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

Traditional Name

7-benzyl-4-(2-hydroxy-4-methylpentanamido)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

CAS Registry Number

181485-19-8

SMILES

CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C

InChI Identifier

InChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)

InChI Key

OEJLUFSEWIDXDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033599)
Cytoplasm (HMDB: HMDB0033599)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033599)

Source

Exogenous

Exogenous (HMDB: HMDB0033599)

Food

Food (HMDB: HMDB0033599)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0033599)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033599)

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	0.029 g/L	ALOGPS
logP	2.2	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.8 m³·mol⁻¹	ChemAxon
Polarizability	57.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	227.137	31661259
DarkChem	[M-H]-	224.401	31661259
DeepCCS	[M+H]+	241.773	30932474
DeepCCS	[M-H]-	239.378	30932474
DeepCCS	[M-2H]-	272.262	30932474
DeepCCS	[M+Na]+	247.686	30932474
AllCCS	[M+H]+	234.1	32859911
AllCCS	[M+H-H2O]+	232.7	32859911
AllCCS	[M+NH4]+	235.2	32859911
AllCCS	[M+Na]+	235.6	32859911
AllCCS	[M-H]-	219.2	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	223.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.31 minutes	32390414
Predicted by Siyang on May 30, 2022	17.4491 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	47.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3347.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	757.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	752.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1456.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	747.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1953.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	134.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	93.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vignatic acid A	CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C	5292.1	Standard polar	33892256
Vignatic acid A	CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C	3493.4	Standard non polar	33892256
Vignatic acid A	CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C	4459.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vignatic acid A,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4303.3	Semi standard non polar	33892256
Vignatic acid A,1TMS,isomer #2	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4271.2	Semi standard non polar	33892256
Vignatic acid A,1TMS,isomer #3	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4250.0	Semi standard non polar	33892256
Vignatic acid A,1TMS,isomer #4	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4190.9	Semi standard non polar	33892256
Vignatic acid A,1TMS,isomer #5	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4218.2	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4139.3	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #10	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4053.7	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4172.6	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #3	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4113.3	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #4	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4093.6	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #5	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4095.1	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #6	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4065.2	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #7	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4073.4	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4083.7	Semi standard non polar	33892256
Vignatic acid A,2TMS,isomer #9	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4060.0	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4067.5	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3905.5	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #10	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4004.7	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #10	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4003.4	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4016.2	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	3897.5	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #3	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4005.9	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #3	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	3922.3	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #4	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4061.7	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #4	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3949.9	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #5	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4040.2	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #5	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3995.1	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #6	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4019.4	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #6	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	3975.2	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #7	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3975.6	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #7	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3926.0	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3973.4	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3969.3	Standard non polar	33892256
Vignatic acid A,3TMS,isomer #9	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	3982.2	Semi standard non polar	33892256
Vignatic acid A,3TMS,isomer #9	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	3947.3	Standard non polar	33892256
Vignatic acid A,4TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3994.0	Semi standard non polar	33892256
Vignatic acid A,4TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3990.5	Standard non polar	33892256
Vignatic acid A,4TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3995.1	Semi standard non polar	33892256
Vignatic acid A,4TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4030.3	Standard non polar	33892256
Vignatic acid A,4TMS,isomer #3	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	3978.7	Semi standard non polar	33892256
Vignatic acid A,4TMS,isomer #3	CC(C)CC(O[Si](C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4005.2	Standard non polar	33892256
Vignatic acid A,4TMS,isomer #4	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3998.7	Semi standard non polar	33892256
Vignatic acid A,4TMS,isomer #4	CC(C)CC(O[Si](C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4058.0	Standard non polar	33892256
Vignatic acid A,4TMS,isomer #5	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	3941.5	Semi standard non polar	33892256
Vignatic acid A,4TMS,isomer #5	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C	4037.7	Standard non polar	33892256
Vignatic acid A,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4534.6	Semi standard non polar	33892256
Vignatic acid A,1TBDMS,isomer #2	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4529.3	Semi standard non polar	33892256
Vignatic acid A,1TBDMS,isomer #3	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4471.1	Semi standard non polar	33892256
Vignatic acid A,1TBDMS,isomer #4	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4469.9	Semi standard non polar	33892256
Vignatic acid A,1TBDMS,isomer #5	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4486.8	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4565.8	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #10	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4548.6	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #2	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4578.5	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #3	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4576.0	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #4	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4539.2	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #5	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4526.4	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #6	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4544.8	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #7	CC(C)CC(O)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4546.9	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4537.5	Semi standard non polar	33892256
Vignatic acid A,2TBDMS,isomer #9	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4505.9	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4667.6	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4388.1	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #10	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4689.2	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #10	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4481.3	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #2	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4668.5	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #2	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4385.6	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #3	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4654.7	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #3	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4401.3	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #4	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4694.9	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #4	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4444.0	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #5	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4656.0	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #5	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4483.4	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #6	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4685.1	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #6	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2=CC=C(C=C2)OC1C(C)C	4456.1	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #7	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4632.2	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #7	CC(C)CC(O)C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4416.6	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4615.6	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #8	CC(C)CC(O)C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C	4452.9	Standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #9	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4667.3	Semi standard non polar	33892256
Vignatic acid A,3TBDMS,isomer #9	CC(C)CC(O)C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2=CC=C(C=C2)OC1C(C)C	4428.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000220000-143156de9ba949f5391b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (2 TMS) - 70eV, Positive	splash10-055f-9300025000-ba6b8ad51c2d8af9beb9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS ("Vignatic acid A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vignatic acid A GC-MS (TBDMS_2_3) - 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 - Vignatic acid A 10V, Positive-QTOF	splash10-000i-0001950000-5c480f8d83c40f47596e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 20V, Positive-QTOF	splash10-052u-5104950000-6d773699722fa334f6b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 40V, Positive-QTOF	splash10-0006-9007500000-6764f19302db51ac9cf8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 10V, Negative-QTOF	splash10-0udi-1200490000-5cad2f632976a52ec3ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 20V, Negative-QTOF	splash10-052r-9202850000-0631e371e807f718c129	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 40V, Negative-QTOF	splash10-052u-9004200000-ea40aded1c26328fc03b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 10V, Positive-QTOF	splash10-0udi-0000090000-7e3254e0de1d5072336a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 20V, Positive-QTOF	splash10-0ki6-2004960000-60f8d19855c0abbe523f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 40V, Positive-QTOF	splash10-0006-9003000000-bd9bcaf38da401bf615c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 10V, Negative-QTOF	splash10-0udi-0000090000-348abbea8e703344a252	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 20V, Negative-QTOF	splash10-000l-4005920000-9fc5545ab5b4eb334f23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vignatic acid A 40V, Negative-QTOF	splash10-0006-6009100000-0e1d23e1519b4ee965d4	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

Not Available

FooDB ID

FDB011685

KNApSAcK ID

C00057978

Chemspider ID

35013636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85210698

PDB ID

Not Available

ChEBI ID

170134

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 Vignatic acid A (HMDB0033599)

MOL for HMDB0033599 (Vignatic acid A)

3D MOL for HMDB0033599 (Vignatic acid A)

3D SDF for HMDB0033599 (Vignatic acid A)

3D-SDF for HMDB0033599 (Vignatic acid A)

PDB for HMDB0033599 (Vignatic acid A)

3D PDB for HMDB0033599 (Vignatic acid A)

SMILES for HMDB0033599 (Vignatic acid A)

INCHI for HMDB0033599 (Vignatic acid A)

Structure for HMDB0033599 (Vignatic acid A)

3D Structure for HMDB0033599 (Vignatic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra