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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:00 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036349

Secondary Accession Numbers

HMDB36349

Metabolite Identification

Common Name

Amlaic acid

Description

Amlaic acid, also known as amlaate, belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Amlaic acid has been detected, but not quantified in, fruits. This could make amlaic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Amlaic acid.

Structure

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


  Mrv0541 02241216222D          

 46 50  0  0  0  0            999 V2000
    2.6303    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    4.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    4.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -1.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END

HMDB0036349
     RDKit          3D
Amlaic acid
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.1053   -0.0710    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1404    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    0.8281    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    0.9991   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.8392   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    1.8127   -2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -0.3704   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.0550    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.7463   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.3682   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.3429   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.6528   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.5218   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.0398   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -4.3431   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.1069   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -2.5746    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.9581   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.0550   -3.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.1639   -1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    2.1157   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.4835   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.3322   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.2346   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.2104   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.0513   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.0092   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1275   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.1692   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -2.2170   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.3226   -1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -2.1735   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -3.2359    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0356   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    3.0419    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.6550    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.7251    3.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.3382    3.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.2011    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.3561    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.6330    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    2.2917    2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.2559    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.3274    2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    3.0100    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    4.2475    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    1.7786    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.1463    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    2.0216    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.0683   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.9264    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.0815   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -4.4668   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -5.0214   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -3.5199    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.0346    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.1860   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    0.8421   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.9472   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -4.1385   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -4.0752    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.9846    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    3.6052    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.8620    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.4622    3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    1.9792    4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.0949    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.2785    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    3.2400    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    4.9255    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 39 45  1  0
 45 46  1  0
 44  2  1  0
 43  8  1  0
 16  9  1  0
 45 21  1  0
 34 26  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 17 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 43 68  1  0
 45 69  1  0
 46 70  1  0
M  END


  Mrv0541 02241216222D          

 46 50  0  0  0  0            999 V2000
    2.6303    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    4.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    4.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -1.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036349

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-25(40)8-3-11(31)17(34)18(35)14(8)15-7(23(37)38)4-13(32)43-21(15)26(41)44-20/h1-3,7,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

> <INCHI_KEY>
KFDXRACNJCIDON-UHFFFAOYSA-N

> <FORMULA>
C27H24O19

> <MOLECULAR_WEIGHT>
652.4681

> <EXACT_MASS>
652.091178586

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.1971492048723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.2665252629999998

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.694785957912893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1715275567295924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708997319953906

> <JCHEM_POLAR_SURFACE_AREA>
313.57

> <JCHEM_REFRACTIVITY>
139.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036349
     RDKit          3D
Amlaic acid
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.1053   -0.0710    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1404    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    0.8281    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    0.9991   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.8392   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    1.8127   -2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -0.3704   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.0550    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.7463   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.3682   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.3429   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.6528   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.5218   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.0398   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -4.3431   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.1069   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -2.5746    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.9581   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.0550   -3.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.1639   -1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    2.1157   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.4835   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.3322   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.2346   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.2104   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.0513   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.0092   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1275   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.1692   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -2.2170   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.3226   -1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -2.1735   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -3.2359    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0356   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    3.0419    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.6550    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.7251    3.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.3382    3.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.2011    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.3561    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.6330    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    2.2917    2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.2559    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.3274    2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    3.0100    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    4.2475    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    1.7786    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.1463    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    2.0216    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.0683   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.9264    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.0815   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -4.4668   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -5.0214   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -3.5199    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.0346    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.1860   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    0.8421   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.9472   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -4.1385   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -4.0752    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.9846    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    3.6052    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.8620    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.4622    3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    1.9792    4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.0949    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.2785    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    3.2400    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    4.9255    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 39 45  1  0
 45 46  1  0
 44  2  1  0
 43  8  1  0
 16  9  1  0
 45 21  1  0
 34 26  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 17 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 43 68  1  0
 45 69  1  0
 46 70  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       4.910   6.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.449   6.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.140   4.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.910   3.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.449   3.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.219   4.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.601   4.885   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.832   3.552   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.832   6.219   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.293   3.552   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.477   4.888   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.021   4.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.796   3.552   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.021   2.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.477   2.213   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.758   4.885   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.219   2.218   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.219   7.553   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.791   6.222   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.021   7.556   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.791   0.879   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.295   0.881   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.910   3.552   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.910  -0.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.295  -0.658   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.910  -2.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.449  -2.220   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.219  -3.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.449  -4.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.910  -4.888   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.140  -3.554   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.449  -0.681   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.834  -0.658   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.758  -3.554   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.140  -6.222   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.910  -7.556   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.601  -6.222   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.295  -2.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.834  -2.197   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.475  -3.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.295  -4.865   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.834  -4.865   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.604  -3.531   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.475  -6.199   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.604  -6.199   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.143  -3.531   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6   18                                                  
CONECT    3    1    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    2    5   16                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   21                                                  
CONECT   15   10   14   22                                                  
CONECT   16    6                                                            
CONECT   17    5                                                            
CONECT   18    2                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   15   25                                                       
CONECT   23   13   24                                                       
CONECT   24   23   26   32                                                  
CONECT   25   22   33   38                                                  
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   26   30   40                                                  
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   28                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38   43                                                       
CONECT   40   31   38   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43   45                                                  
CONECT   43   39   42   46                                                  
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0036349
HETATM    1  O1  UNL     1      -6.105  -0.071   2.697  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.057   0.140   2.007  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.253   0.828   0.744  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.937   0.999  -0.079  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.368   0.839  -1.477  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.322   1.813  -2.256  1.00  0.00           O  
HETATM    7  O3  UNL     1      -4.828  -0.370  -1.953  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.055  -0.055   0.449  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.075  -0.746  -0.402  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.358  -0.368  -1.502  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.555  -1.343  -2.165  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.436  -2.653  -1.775  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.387  -3.522  -2.506  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.144  -3.040  -0.672  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.074  -4.343  -0.215  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.926  -2.107  -0.028  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.625  -2.575   1.097  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.226   0.958  -2.114  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.544   1.055  -3.328  1.00  0.00           O  
HETATM   20  O8  UNL     1      -0.781   2.164  -1.529  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.093   2.116  -0.372  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.308   2.483  -0.158  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.161   1.332  -0.260  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.182   1.235  -1.175  1.00  0.00           C  
HETATM   25  O10 UNL     1       3.359   2.210  -1.948  1.00  0.00           O  
HETATM   26  C16 UNL     1       4.045   0.051  -1.269  1.00  0.00           C  
HETATM   27  C17 UNL     1       5.059  -0.009  -2.200  1.00  0.00           C  
HETATM   28  C18 UNL     1       5.872  -1.127  -2.287  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.891  -1.169  -3.235  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.699  -2.217  -1.447  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.526  -3.323  -1.554  1.00  0.00           O  
HETATM   32  C20 UNL     1       4.692  -2.173  -0.511  1.00  0.00           C  
HETATM   33  O13 UNL     1       4.462  -3.236   0.366  1.00  0.00           O  
HETATM   34  C21 UNL     1       3.882  -1.036  -0.440  1.00  0.00           C  
HETATM   35  O14 UNL     1       1.588   3.042   1.085  1.00  0.00           O  
HETATM   36  C22 UNL     1       0.836   2.655   2.178  1.00  0.00           C  
HETATM   37  C23 UNL     1       1.610   1.725   3.095  1.00  0.00           C  
HETATM   38  O15 UNL     1       2.763   2.338   3.582  1.00  0.00           O  
HETATM   39  C24 UNL     1      -0.526   2.201   1.883  1.00  0.00           C  
HETATM   40  O16 UNL     1      -1.609   2.356   2.689  1.00  0.00           O  
HETATM   41  C25 UNL     1      -2.762   1.633   2.371  1.00  0.00           C  
HETATM   42  O17 UNL     1      -3.842   2.292   2.578  1.00  0.00           O  
HETATM   43  C26 UNL     1      -2.712   0.256   1.859  1.00  0.00           C  
HETATM   44  O18 UNL     1      -3.873  -0.327   2.580  1.00  0.00           O  
HETATM   45  C27 UNL     1      -0.840   3.010   0.602  1.00  0.00           C  
HETATM   46  O19 UNL     1      -0.141   4.247   0.629  1.00  0.00           O  
HETATM   47  H1  UNL     1      -5.815   1.779   0.777  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.910   0.146   0.125  1.00  0.00           H  
HETATM   49  H3  UNL     1      -3.595   2.022   0.095  1.00  0.00           H  
HETATM   50  H4  UNL     1      -5.106  -1.068  -1.303  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.901  -0.926   0.504  1.00  0.00           H  
HETATM   52  H6  UNL     1       0.010  -1.082  -3.072  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.472  -4.467  -2.224  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.518  -5.021  -0.667  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.534  -3.520   1.374  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.176   1.035   0.037  1.00  0.00           H  
HETATM   57  H11 UNL     1       1.651   3.186  -0.920  1.00  0.00           H  
HETATM   58  H12 UNL     1       5.204   0.842  -2.866  1.00  0.00           H  
HETATM   59  H13 UNL     1       7.507  -1.947  -3.342  1.00  0.00           H  
HETATM   60  H14 UNL     1       6.468  -4.138  -0.993  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.985  -4.075   0.386  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.084  -0.985   0.291  1.00  0.00           H  
HETATM   63  H17 UNL     1       0.732   3.605   2.791  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.911   0.862   2.502  1.00  0.00           H  
HETATM   65  H19 UNL     1       0.998   1.462   3.981  1.00  0.00           H  
HETATM   66  H20 UNL     1       3.031   1.979   4.474  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.462   1.095   1.648  1.00  0.00           H  
HETATM   68  H22 UNL     1      -1.809  -0.278   2.231  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.842   3.240   0.421  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.644   4.925   0.113  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4   47   48
CONECT    4    5    8   49
CONECT    5    6    6    7
CONECT    7   50
CONECT    8    9   43   51
CONECT    9   10   10   16
CONECT   10   11   18
CONECT   11   12   12   52
CONECT   12   13   14
CONECT   13   53
CONECT   14   15   16   16
CONECT   15   54
CONECT   16   17
CONECT   17   55
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   45   56
CONECT   22   23   35   57
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   34
CONECT   27   28   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   31   32
CONECT   31   60
CONECT   32   33   34   34
CONECT   33   61
CONECT   34   62
CONECT   35   36
CONECT   36   37   39   63
CONECT   37   38   64   65
CONECT   38   66
CONECT   39   40   45   67
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   68
CONECT   45   46   69
CONECT   46   70
END

HMDB0036349
     RDKit          3D
Amlaic acid
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.1053   -0.0710    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.1404    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    0.8281    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    0.9991   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.8392   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    1.8127   -2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -0.3704   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.0550    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.7463   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.3682   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.3429   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.6528   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.5218   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.0398   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -4.3431   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.1069   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -2.5746    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.9581   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.0550   -3.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.1639   -1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    2.1157   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.4835   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.3322   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.2346   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.2104   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.0513   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.0092   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1275   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.1692   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -2.2170   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.3226   -1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -2.1735   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -3.2359    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0356   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    3.0419    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.6550    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.7251    3.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.3382    3.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.2011    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.3561    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.6330    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    2.2917    2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.2559    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.3274    2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    3.0100    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    4.2475    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    1.7786    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.1463    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    2.0216    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.0683   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.9264    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.0815   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -4.4668   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -5.0214   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -3.5199    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.0346    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.1860   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    0.8421   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.9472   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -4.1385   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -4.0752    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.9846    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    3.6052    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.8620    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.4622    3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    1.9792    4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.0949    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.2785    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    3.2400    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    4.9255    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 39 45  1  0
 45 46  1  0
 44  2  1  0
 43  8  1  0
 16  9  1  0
 45 21  1  0
 34 26  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 17 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 43 68  1  0
 45 69  1  0
 46 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Amlaate	Generator
Methyl 2-propenyl tetrasulphide	HMDB
Allyl methyl tetrasulfide	HMDB
11,12,13,22-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylate	HMDB

Chemical Formula

C₂₇H₂₄O₁₉

Average Molecular Weight

652.4681

Monoisotopic Molecular Weight

652.091178586

IUPAC Name

11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

Traditional Name

11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

CAS Registry Number

17278-02-3

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3

InChI Identifier

InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-25(40)8-3-11(31)17(34)18(35)14(8)15-7(23(37)38)4-13(32)43-21(15)26(41)44-20/h1-3,7,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

InChI Key

KFDXRACNJCIDON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Delta_valerolactone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Delta valerolactone
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036349)
Cytoplasm (HMDB: HMDB0036349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036349)

Source

Exogenous

Exogenous (HMDB: HMDB0036349)

Food

Food (HMDB: HMDB0036349)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036349)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036349)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 °C	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	9.34 g/L	ALOGPS
logP	1.61	ALOGPS
logP	-0.27	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	58.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	243.581	31661259
DarkChem	[M-H]-	233.416	31661259
DeepCCS	[M+H]+	232.179	30932474
DeepCCS	[M-H]-	230.354	30932474
DeepCCS	[M-2H]-	263.596	30932474
DeepCCS	[M+Na]+	237.913	30932474
AllCCS	[M+H]+	230.9	32859911
AllCCS	[M+H-H2O]+	230.0	32859911
AllCCS	[M+NH4]+	231.7	32859911
AllCCS	[M+Na]+	231.9	32859911
AllCCS	[M-H]-	228.1	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.1	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.	2.91 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4088 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	235.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1852.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	59.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	120.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	474.3 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	550.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	893.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	764.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	239.7 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	1686.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	692.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	179.5 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	742.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amlaic acid	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3	6489.8	Standard polar	33892256
Amlaic acid	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3	4862.4	Standard non polar	33892256
Amlaic acid	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3	5671.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amlaic acid,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5847.9	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5804.2	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)C=C1O	5744.3	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #4	C[Si](C)(C)OC1C2OC(=O)C3OC(=O)CC(C(=O)O)C3C3=C(C=C(O)C(O)=C3O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2CO	5842.9	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5775.0	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5750.3	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O)C3O	5695.3	Semi standard non polar	33892256
Amlaic acid,1TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5811.2	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5685.2	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5503.9	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O)=CC(O)=C1O	5575.6	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C)=CC(O)=C1O	5676.0	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O[Si](C)(C)C)=C1O	5653.7	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O[Si](C)(C)C	5573.8	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5516.0	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC2=O)C1O	5557.5	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O)C=C1O	5473.7	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O)C=C1O	5527.5	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C)C=C1O	5631.3	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5639.7	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O[Si](C)(C)C	5661.6	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C	5685.1	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O)C3O[Si](C)(C)C	5587.8	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C	5650.4	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C12)C3O	5570.6	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C12)C3O	5481.4	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #26	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C12)C3O	5542.7	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O[Si](C)(C)C)C3O	5556.2	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5629.8	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5556.9	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5692.4	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5583.1	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5658.1	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5679.0	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5759.6	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5561.5	Semi standard non polar	33892256
Amlaic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5612.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5540.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5437.5	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5431.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5548.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5447.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5528.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5473.5	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5594.7	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5474.5	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5377.9	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5474.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5471.2	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5462.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5575.5	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5583.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5388.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5341.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C12)C3O	5335.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C12)C3O	5253.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C12)C3O	5319.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O[Si](C)(C)C	5446.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5350.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5494.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O)=CC(O)=C1O	5398.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C)=CC(O)=C1O	5470.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC2C3O)=CC(O[Si](C)(C)C)=C1O	5424.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC2=O)C1O	5357.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)OC2C3O)=CC(O)=C1O	5344.5	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O[Si](C)(C)C)=CC(O)=C1O	5378.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O)=CC(O[Si](C)(C)C)=C1O	5349.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O)=CC(O)=C1O[Si](C)(C)C	5269.9	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O[Si](C)(C)C)=CC(O)=C1O	5446.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O)=CC(O[Si](C)(C)C)=C1O	5399.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5395.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O)=CC(O)=C1O[Si](C)(C)C	5338.1	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5521.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5459.2	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5436.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C12)C3O	5287.1	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C12)C3O	5234.1	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C12)C3O	5267.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O[Si](C)(C)C	5403.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC2=O)C1O	5347.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #49	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC2=O)C1O	5309.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5475.7	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C	5427.1	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #51	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)OC2C3O)C=C1O	5292.9	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #52	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC2C3O[Si](C)(C)C)C=C1O	5344.7	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC2C3O[Si](C)(C)C)C=C1O	5404.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C12)C3O[Si](C)(C)C	5454.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C12)C3O[Si](C)(C)C	5372.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #56	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C12)C3O[Si](C)(C)C	5433.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #57	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C	5505.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C	5447.6	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #59	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O[Si](C)(C)C)C3O[Si](C)(C)C	5452.0	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C)CC(=O)OC3C(=O)OC1C2O	5466.4	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #60	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C12)C3O	5338.3	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #61	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C12)C3O	5382.2	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #62	C[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C12)C3O	5335.2	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #63	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5438.7	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C	5588.7	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5455.8	Semi standard non polar	33892256
Amlaic acid,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5365.3	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	6030.1	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5969.1	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)C=C1O	5942.3	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OC(=O)C3OC(=O)CC(C(=O)O)C3C3=C(C=C(O)C(O)=C3O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2CO	6064.8	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5965.6	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5954.2	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O)C3O	5892.5	Semi standard non polar	33892256
Amlaic acid,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5971.7	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	6007.5	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5846.4	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)OC2C3O)=CC(O)=C1O	5909.0	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6016.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5964.0	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5912.0	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5875.9	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC2=O)C1O	5908.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)OC2C3O)C=C1O	5867.1	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)OC2C3O)C=C1O	5893.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3O[Si](C)(C)C(C)(C)C)C=C1O	5985.9	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5979.7	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O[Si](C)(C)C(C)(C)C	6016.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C(C)(C)C	6025.3	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O)C3O[Si](C)(C)C(C)(C)C	5929.3	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O[Si](C)(C)C(C)(C)C	6008.7	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C12)C3O	5908.6	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C12)C3O	5825.3	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C12)C3O	5896.0	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(OC(=O)C4OC(=O)CC(C(=O)O)C4C2=C1O[Si](C)(C)C(C)(C)C)C3O	5911.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5954.1	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1C(C(=O)O)CC(=O)OC1C(=O)OC1C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=O)C1O	5881.0	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	6012.7	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	5910.3	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O	6004.1	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)OC3C(=O)OC1C2O	6011.2	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(C(=O)O)CC(=O)OC3C(=O)OC1C2O[Si](C)(C)C(C)(C)C	6125.5	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CC(=O)OC2C(=O)OC3C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C12)C3O	5900.5	Semi standard non polar	33892256
Amlaic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C3OC(=O)C4OC(=O)CC(C(=O)O)C4C4=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4O)C(=O)OC2C3O)=CC(O)=C1O	5925.5	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 - Amlaic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ziu-8810898000-740c3490768ce1372b6d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amlaic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 10V, Positive-QTOF	splash10-0uk9-0900204000-4189fb31c23cc2c579ae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 20V, Positive-QTOF	splash10-0uk9-0900101000-1cb2e373fe455daf02ad	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 40V, Positive-QTOF	splash10-0uk9-0943000000-41131238ab4ab17b5aaa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 10V, Negative-QTOF	splash10-0uxr-0900117000-2769ef00a7886f545832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 20V, Negative-QTOF	splash10-014i-0900312000-980a3d48f10e90789a2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 40V, Negative-QTOF	splash10-014i-2932200000-9b70d227151588225dd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 10V, Negative-QTOF	splash10-0zgr-0000319000-b78d9a613a955346a732	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 20V, Negative-QTOF	splash10-0f79-0500956000-2ad95d3f70dc42adc493	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 40V, Negative-QTOF	splash10-0103-5800191000-cd5fc9f2275bb7e55b92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 10V, Positive-QTOF	splash10-015i-0000900000-fd0ebb9a9c7b60900923	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 20V, Positive-QTOF	splash10-0udr-2900100000-b0067850c5b25debbffe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amlaic acid 40V, Positive-QTOF	splash10-0udi-7700921000-026b6ed4ccb8be1875da	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015223

KNApSAcK ID

C00055375

Chemspider ID

74886456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751968

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854761

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 Amlaic acid (HMDB0036349)

MOL for HMDB0036349 (Amlaic acid)

3D MOL for HMDB0036349 (Amlaic acid)

3D SDF for HMDB0036349 (Amlaic acid)

3D-SDF for HMDB0036349 (Amlaic acid)

PDB for HMDB0036349 (Amlaic acid)

3D PDB for HMDB0036349 (Amlaic acid)

SMILES for HMDB0036349 (Amlaic acid)

INCHI for HMDB0036349 (Amlaic acid)

Structure for HMDB0036349 (Amlaic acid)

3D Structure for HMDB0036349 (Amlaic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra