Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:38 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035788

Secondary Accession Numbers

HMDB35788

Metabolite Identification

Common Name

Liquiritic acid

Description

Liquiritic acid, also known as liquiritate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Liquiritic acid.

Structure

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


  Mrv0541 02241217472D          

 37 41  0  0  0  0            999 V2000
   -3.0054   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0054   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2909   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5764   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5764   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2814    1.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  5 24  1  6  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 15 29  1  1  0  0  0
 12 30  2  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
M  END

HMDB0035788
     RDKit          3D
Liquiritic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.4406    1.4196   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4342    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    2.9520    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    0.7916    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489   -0.0111    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.1083    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.1364    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.3794    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5449   -1.5636    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.9290   -0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8278    0.8467   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.8713   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -0.3512   -0.9059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -1.4930   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.4645    0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6850   -1.6238    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -2.5512    1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.6338    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.0058    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.1014    0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4532   -0.0114    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5119    1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8721   -0.2849    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    1.9166    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.2516    2.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.8740    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4919   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -0.8984   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -1.2941   -0.8896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6123   -2.8055   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.6539   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.8060   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.2597   -0.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508    1.2083   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.4842   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.5660   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    2.3169   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    3.3854   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    3.0235    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    3.4506    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.6115    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.4425    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.6303    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.8804    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.7354    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.9716    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.4758    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -1.8538    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -1.4080   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.6552    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.8032   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    0.0247   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.7404   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.9814   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.1785   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.4681   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.6412   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4456    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.1963    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -2.0387    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.3274    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.8386    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.3045    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.5386    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.1974    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    3.4208    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.8088   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    1.2533   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -1.0764   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.5746   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -3.1800   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -2.9495   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.2289   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.3787   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.2158   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.8872   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.2149   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8137   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.5856   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.4091   -0.8989 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 10  2  1  0
 33 13  1  0
 15  8  1  0
 33 19  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  1
 18 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv0541 02241217472D          

 37 41  0  0  0  0            999 V2000
   -3.0054   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0054   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2909   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5764   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5764   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2814    1.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  5 24  1  6  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 15 29  1  1  0  0  0
 12 30  2  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035788

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
MPDGHEJMBKOTSU-IDZWEYSVSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70433014992442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.031328036333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48941909028516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444331881347185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351069321304386

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035788
     RDKit          3D
Liquiritic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.4406    1.4196   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4342    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    2.9520    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    0.7916    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489   -0.0111    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.1083    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.1364    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.3794    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5449   -1.5636    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.9290   -0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8278    0.8467   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.8713   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -0.3512   -0.9059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -1.4930   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.4645    0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6850   -1.6238    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -2.5512    1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.6338    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.0058    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.1014    0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4532   -0.0114    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5119    1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8721   -0.2849    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    1.9166    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.2516    2.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.8740    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4919   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -0.8984   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -1.2941   -0.8896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6123   -2.8055   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.6539   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.8060   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.2597   -0.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508    1.2083   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.4842   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.5660   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    2.3169   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    3.3854   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    3.0235    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    3.4506    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.6115    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.4425    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.6303    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.8804    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.7354    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.9716    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.4758    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -1.8538    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -1.4080   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.6552    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.8032   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    0.0247   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.7404   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.9814   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.1785   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.4681   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.6412   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4456    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.1963    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -2.0387    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.3274    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.8386    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.3045    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.5386    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.1974    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    3.4208    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.8088   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    1.2533   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -1.0764   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.5746   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -3.1800   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -2.9495   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.2289   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.3787   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.2158   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.8872   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.2149   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8137   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.5856   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.4091   -0.8989 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 10  2  1  0
 33 13  1  0
 15  8  1  0
 33 19  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  1
 18 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  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      -5.610  -1.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -4.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -4.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -4.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -2.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.943  -1.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.943  -4.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -4.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609  -2.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.609   0.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.943  -0.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.275  -1.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.275  -0.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.058   0.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.058  -2.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.392  -1.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.392  -0.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.392   2.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.058   2.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.726   0.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.726   2.035   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.277  -4.895   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -4.276  -5.665   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -4.276  -1.045   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.943  -3.355   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -1.609  -1.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.275  -3.355   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.058  -1.045   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      -4.276   0.495   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.392   1.265   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.392   4.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.058   3.575   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.726   5.115   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.058   5.115   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.610  -6.435   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.944  -5.665   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   36   37                                             
CONECT    5    4    6    8   24                                             
CONECT    6    1    7    5   25                                             
CONECT    7    6   12   10   26                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   30                                                  
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   29                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   31                                             
CONECT   19   20   22   32   33                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   12                                                            
CONECT   31   18                                                            
CONECT   32   19   34   35                                                  
CONECT   33   19                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0035788
HETATM    1  C1  UNL     1      -5.441   1.420  -0.975  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.525   1.434   0.260  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.414   2.952   0.540  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.272   0.792   1.369  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.349  -0.011   0.926  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.449   0.108   2.408  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.030  -0.136   2.086  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.767  -0.379   0.594  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.545  -1.564   0.181  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.180   0.929  -0.038  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.828   0.847  -1.502  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.306   0.871  -1.559  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.699  -0.351  -0.906  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.011  -1.493  -1.839  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.283  -0.465   0.447  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.685  -1.624   1.155  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.307  -2.551   1.712  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.761  -1.634   1.175  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.445  -1.006   0.255  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.928  -1.101   0.406  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.453  -0.011   1.302  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.810   0.512   1.010  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.872  -0.285   1.758  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.890   1.917   1.454  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.725   2.252   2.316  1.00  0.00           O  
HETATM   26  O4  UNL     1       4.050   2.874   0.926  1.00  0.00           O  
HETATM   27  C23 UNL     1       5.194   0.492  -0.445  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.046  -0.898  -0.938  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.583  -1.294  -0.890  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.612  -2.806  -1.218  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.920  -0.654  -2.076  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.439  -0.806  -2.111  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.803  -0.260  -0.816  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.151   1.208  -0.855  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.395   0.484  -1.534  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.467   1.566  -0.580  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.248   2.317  -1.618  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.570   3.385  -0.006  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.163   3.024   1.625  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.378   3.451   0.374  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.831   1.611   1.922  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.212  -0.443   0.078  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.470   0.630   3.412  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.950  -0.880   2.632  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.359   0.735   2.344  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.667  -0.972   2.700  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.922  -2.476   0.082  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.313  -1.854   0.961  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.177  -1.408  -0.740  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.429   1.655   0.389  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.160   1.803  -1.968  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.276   0.025  -2.032  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.057   1.740  -0.915  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.999   0.981  -2.616  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.652  -1.178  -2.842  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.615  -2.468  -1.501  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.100  -1.641  -1.992  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.914   0.446   1.005  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.275  -2.196   1.997  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.180  -2.039   1.005  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.499  -0.327   2.392  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.710   0.839   1.370  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.292   0.305   2.602  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.736  -0.539   1.109  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.435  -1.197   2.190  1.00  0.00           H  
HETATM   66  H32 UNL     1       3.393   3.421   1.431  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.269   0.809  -0.488  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.628   1.253  -0.972  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.420  -1.076  -1.964  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.561  -1.575  -0.196  1.00  0.00           H  
HETATM   71  H37 UNL     1       2.625  -3.180  -0.858  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.645  -2.950  -2.311  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.453  -3.229  -0.668  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.271   0.379  -2.288  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.292  -1.216  -2.992  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.209  -1.887  -2.191  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.100  -0.215  -2.987  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.751   1.814  -0.053  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.750   1.586  -1.815  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.238   1.409  -0.899  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   10
CONECT    3   38   39   40
CONECT    4    5    6   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   10   15
CONECT    9   47   48   49
CONECT   10   11   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15   33
CONECT   14   55   56   57
CONECT   15   16   58
CONECT   16   17   17   18
CONECT   18   19   19   59
CONECT   19   20   33
CONECT   20   21   29   60
CONECT   21   22   61   62
CONECT   22   23   24   27
CONECT   23   63   64   65
CONECT   24   25   25   26
CONECT   26   66
CONECT   27   28   67   68
CONECT   28   29   69   70
CONECT   29   30   31
CONECT   30   71   72   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34
CONECT   34   78   79   80
END

HMDB0035788
     RDKit          3D
Liquiritic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.4406    1.4196   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4342    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    2.9520    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    0.7916    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489   -0.0111    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.1083    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.1364    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.3794    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5449   -1.5636    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.9290   -0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8278    0.8467   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.8713   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -0.3512   -0.9059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -1.4930   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.4645    0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6850   -1.6238    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -2.5512    1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.6338    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.0058    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.1014    0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4532   -0.0114    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5119    1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8721   -0.2849    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    1.9166    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.2516    2.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.8740    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4919   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -0.8984   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -1.2941   -0.8896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6123   -2.8055   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.6539   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.8060   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.2597   -0.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508    1.2083   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.4842   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.5660   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    2.3169   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    3.3854   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    3.0235    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    3.4506    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.6115    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.4425    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.6303    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.8804    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.7354    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.9716    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.4758    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -1.8538    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -1.4080   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.6552    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.8032   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    0.0247   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.7404   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.9814   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.1785   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.4681   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.6412   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4456    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.1963    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -2.0387    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.3274    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.8386    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.3045    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.5386    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.1974    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    3.4208    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.8088   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    1.2533   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -1.0764   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.5746   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -3.1800   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -2.9495   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.2289   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.3787   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.2158   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.8872   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.2149   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8137   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.5856   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.4091   -0.8989 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 10  2  1  0
 33 13  1  0
 15  8  1  0
 33 19  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  1
 18 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Liquiritate	Generator
(3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-Oic acid	HMDB
3-Hydroxy-11-oxo-(3beta,20alpha)-olean-12-en-29-Oic acid	HMDB
Olean-12-en-29-Oic acid, 3beta-hydroxy-11-oxo- (7ci,8ci)	HMDB
(2R,4AS,6as,6BR,8ar,10S,12as,12BR,14BR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

(2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

10379-72-3

SMILES

[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1

InChI Key

MPDGHEJMBKOTSU-IDZWEYSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035788)
Cell membrane (HMDB: HMDB0035788)

Cellular substructure

Extracellular (HMDB: HMDB0035788)
Membrane (HMDB: HMDB0035788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035788)

Source

Endogenous

Endogenous (HMDB: HMDB0035788)

Plant

Plant (HMDB: HMDB0035788)

Animal

Animal (HMDB: HMDB0035788)

Exogenous

Food

Food (HMDB: HMDB0035788)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035788)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035788)

Cellular process

Cell signaling (HMDB: HMDB0035788)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035788)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035788)

Nutrient

Nutrient (HMDB: HMDB0035788)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035788)

Emulsifier (HMDB: HMDB0035788)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	298 - 303 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.45	ALOGPS
logP	6.03	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.27 m³·mol⁻¹	ChemAxon
Polarizability	54.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M-2H]-	246.653	30932474
DeepCCS	[M+Na]+	220.503	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	215.7	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Liquiritic acid	[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3961.7	Standard polar	33892256
Liquiritic acid	[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3594.0	Standard non polar	33892256
Liquiritic acid	[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3906.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Liquiritic acid,1TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	4029.1	Semi standard non polar	33892256
Liquiritic acid,1TMS,isomer #2	CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O[Si](C)(C)C)CC[C@]3(C)CC[C@]21C	3932.4	Semi standard non polar	33892256
Liquiritic acid,1TMS,isomer #3	CC1(C)[C@@H](O)CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3879.8	Semi standard non polar	33892256
Liquiritic acid,2TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O[Si](C)(C)C)CC[C@]3(C)CC[C@]21C	3904.3	Semi standard non polar	33892256
Liquiritic acid,2TMS,isomer #2	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3813.1	Semi standard non polar	33892256
Liquiritic acid,2TMS,isomer #3	CC1(C)[C@@H](O)CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3761.9	Semi standard non polar	33892256
Liquiritic acid,3TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3692.0	Semi standard non polar	33892256
Liquiritic acid,3TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3688.4	Standard non polar	33892256
Liquiritic acid,1TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	4217.5	Semi standard non polar	33892256
Liquiritic acid,1TBDMS,isomer #2	CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)CC[C@]21C	4167.9	Semi standard non polar	33892256
Liquiritic acid,1TBDMS,isomer #3	CC1(C)[C@@H](O)CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	4113.6	Semi standard non polar	33892256
Liquiritic acid,2TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)CC[C@]21C	4344.4	Semi standard non polar	33892256
Liquiritic acid,2TBDMS,isomer #2	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	4233.6	Semi standard non polar	33892256
Liquiritic acid,2TBDMS,isomer #3	CC1(C)[C@@H](O)CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	4202.2	Semi standard non polar	33892256
Liquiritic acid,3TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	4291.1	Semi standard non polar	33892256
Liquiritic acid,3TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	4381.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0216900000-74f3465dcca9019ca951	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-1021592000-56e1df4c4a6a4d9460dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 10V, Positive-QTOF	splash10-0uk9-0000900000-4fd1d9106fe4e18c8fa4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 20V, Positive-QTOF	splash10-0pbi-0101900000-219872d2c000651a313b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 40V, Positive-QTOF	splash10-0ar0-2908700000-29dd3e801a0b370c5cf8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 10V, Negative-QTOF	splash10-014i-0000900000-f48f58fd0b19d7113d85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 20V, Negative-QTOF	splash10-0690-0000900000-dd269ff3ff161d041bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 40V, Negative-QTOF	splash10-0pb9-1001900000-473216311a73be4966f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 10V, Positive-QTOF	splash10-00di-0000900000-296f14837562a59678ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 20V, Positive-QTOF	splash10-05i0-0001900000-0227108f5ac33bae6da3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 40V, Positive-QTOF	splash10-01b9-4329000000-15bb26ca9bcb86b1f04e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 10V, Negative-QTOF	splash10-014i-0000900000-d60788820b8857f5a5d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 20V, Negative-QTOF	splash10-014i-0000900000-d60788820b8857f5a5d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritic acid 40V, Negative-QTOF	splash10-01bc-2000900000-2ccd14915fa2a3e27d8f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014538

KNApSAcK ID

C00051294

Chemspider ID

100505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

112111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Liquiritic acid (HMDB0035788)

MOL for HMDB0035788 (Liquiritic acid)

3D MOL for HMDB0035788 (Liquiritic acid)

3D SDF for HMDB0035788 (Liquiritic acid)

3D-SDF for HMDB0035788 (Liquiritic acid)

PDB for HMDB0035788 (Liquiritic acid)

3D PDB for HMDB0035788 (Liquiritic acid)

SMILES for HMDB0035788 (Liquiritic acid)

INCHI for HMDB0035788 (Liquiritic acid)

Structure for HMDB0035788 (Liquiritic acid)

3D Structure for HMDB0035788 (Liquiritic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra