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 17:45:47 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031837

Secondary Accession Numbers

HMDB31837

Metabolite Identification

Common Name

3-O-trans-Feruloyleuscaphic acid

Description

3-O-trans-Feruloyleuscaphic acid 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 3-O-trans-Feruloyleuscaphic acid.

Structure

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


  Mrv0541 05061306102D          

 48 53  0  0  0  0            999 V2000
   -4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 21  2  0  0  0  0
 25 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  2  0  0  0  0
 29 16  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 17  1  0  0  0  0
 38 30  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 23  1  0  0  0  0
 39 32  1  0  0  0  0
 40 18  1  0  0  0  0
 40 20  1  0  0  0  0
 40 32  1  0  0  0  0
 40 34  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 31  2  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47  8  1  0  0  0  0
 47 28  1  0  0  0  0
 48 31  1  0  0  0  0
 48 33  1  0  0  0  0
M  END

HMDB0031837
     RDKit          3D
3-O-trans-Feruloyleuscaphic acid
104109  0  0  0  0  0  0  0  0999 V2000
    9.6403    4.7008   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718    3.8830   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    2.5131   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320    1.9586   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701    0.6105   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -0.0685   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    0.5187   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.2554   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.5156   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.2278   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.5561   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.5160   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.7612   -2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.0024   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5797   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.7932   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.6582    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.1502    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.9702    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.4841    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -3.0009    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.5382   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.8048   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.1622   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.7404   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -0.1183   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.0767   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    2.3069   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    2.1259   -2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    3.5274   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763    1.0081    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    0.7018   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.7139   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896   -1.6184    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -1.0602   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -2.4967   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -1.1932   -2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.4969    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.5162    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.8758    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.7193    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.1192    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.3879    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.6476    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.1487   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759    0.3703   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    1.7140   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9850    2.2477   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987    4.3186   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    5.6873   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    4.8474   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477    2.5825   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -1.1376   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    1.5650   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.6221    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.1474   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    1.1038   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.1238   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7071   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    1.5721    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.9007   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.1808   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.7731    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.9414    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2695    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.3989    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.8294    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -3.4809    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.4970    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -3.1659    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -2.5407   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.5436   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.9194   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.9982   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    0.3917   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    3.7632    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862    2.0320    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.3191    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    1.4367   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    0.7753    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5232   -0.8497   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398   -2.6327    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559   -1.5593    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798   -1.1809    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -3.2483   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.7203   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169   -2.7776    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4232   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.1162   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    2.2857    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.0086    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    0.5054    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3519    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.6424    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.7637    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    1.8566    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.8894    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.7057    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.1258    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.5264    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -0.9705    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -1.2354   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4530   -0.2919   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    1.6853   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 42 11  1  0
 22 15  1  0
 40 25  1  0
 40 20  1  0
 35 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
M  END


  Mrv0541 05061306102D          

 48 53  0  0  0  0            999 V2000
   -4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 21  2  0  0  0  0
 25 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  2  0  0  0  0
 29 16  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 17  1  0  0  0  0
 38 30  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 23  1  0  0  0  0
 39 32  1  0  0  0  0
 40 18  1  0  0  0  0
 40 20  1  0  0  0  0
 40 32  1  0  0  0  0
 40 34  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 31  2  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47  8  1  0  0  0  0
 47 28  1  0  0  0  0
 48 31  1  0  0  0  0
 48 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031837

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

> <INCHI_KEY>
ZLJNDEAZTHKUBC-GXDHUFHOSA-N

> <FORMULA>
C40H56O8

> <MOLECULAR_WEIGHT>
664.8678

> <EXACT_MASS>
664.397518768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
76.00647134906785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.842302438333334

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867713557200188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643414786047412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
184.67640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031837
     RDKit          3D
3-O-trans-Feruloyleuscaphic acid
104109  0  0  0  0  0  0  0  0999 V2000
    9.6403    4.7008   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718    3.8830   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    2.5131   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320    1.9586   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701    0.6105   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -0.0685   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    0.5187   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.2554   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.5156   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.2278   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.5561   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.5160   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.7612   -2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.0024   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5797   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.7932   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.6582    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.1502    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.9702    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.4841    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -3.0009    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.5382   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.8048   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.1622   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.7404   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -0.1183   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.0767   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    2.3069   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    2.1259   -2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    3.5274   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763    1.0081    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    0.7018   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.7139   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896   -1.6184    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -1.0602   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -2.4967   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -1.1932   -2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.4969    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.5162    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.8758    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.7193    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.1192    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.3879    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.6476    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.1487   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759    0.3703   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    1.7140   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9850    2.2477   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987    4.3186   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    5.6873   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    4.8474   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477    2.5825   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -1.1376   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    1.5650   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.6221    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.1474   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    1.1038   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.1238   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7071   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    1.5721    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.9007   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.1808   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.7731    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.9414    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2695    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.3989    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.8294    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -3.4809    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.4970    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -3.1659    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -2.5407   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.5436   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.9194   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.9982   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    0.3917   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    3.7632    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862    2.0320    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.3191    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    1.4367   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    0.7753    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5232   -0.8497   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398   -2.6327    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559   -1.5593    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798   -1.1809    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -3.2483   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.7203   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169   -2.7776    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4232   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.1162   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    2.2857    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.0086    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    0.5054    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3519    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.6424    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.7637    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    1.8566    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.8894    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.7057    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.1258    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.5264    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -0.9705    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -1.2354   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4530   -0.2919   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    1.6853   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 42 11  1  0
 22 15  1  0
 40 25  1  0
 40 20  1  0
 35 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.208   2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.074   8.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.789   7.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.262   4.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.763   8.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.172   8.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.451   3.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.582   6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.042   1.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.732   2.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.818   4.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.582   1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278   4.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.962   4.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.208   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.032   8.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.508   8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.588   8.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.128   8.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.042   4.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.802   4.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.272   2.723   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.588   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.352   2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.342   4.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.582   4.056   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.802   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.508   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.422   4.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.112   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668   8.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.342   6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.032   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.818   6.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.278   6.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.898   4.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.898   6.724   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.892   2.723   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.112   2.723   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.652   2.723   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.898   9.391   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.208   8.057   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.166   2.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.352   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.652   5.390   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   47                                                            
CONECT    9   12   24                                                       
CONECT   10   14   24                                                       
CONECT   11   13   25                                                       
CONECT   12    9   26                                                       
CONECT   13   11   30                                                       
CONECT   14   10   31                                                       
CONECT   15   18   23                                                       
CONECT   16   17   29                                                       
CONECT   17   16   38                                                       
CONECT   18   15   40                                                       
CONECT   19   20   37                                                       
CONECT   20   19   40                                                       
CONECT   21   24   28                                                       
CONECT   22   27   36                                                       
CONECT   23    1   15   39                                                  
CONECT   24    9   10   21                                                  
CONECT   25   11   32   37                                                  
CONECT   26   12   28   41                                                  
CONECT   27   22   33   42                                                  
CONECT   28   21   26   47                                                  
CONECT   29   16   35   36                                                  
CONECT   30   13   36   38                                                  
CONECT   31   14   43   48                                                  
CONECT   32   25   39   40                                                  
CONECT   33   27   35   48                                                  
CONECT   34   40   44   45                                                  
CONECT   35    2    3   29   33                                             
CONECT   36    4   22   29   30                                             
CONECT   37    5   19   25   38                                             
CONECT   38    6   17   30   37                                             
CONECT   39    7   23   32   46                                             
CONECT   40   18   20   32   34                                             
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   31                                                            
CONECT   44   34                                                            
CONECT   45   34                                                            
CONECT   46   39                                                            
CONECT   47    8   28                                                       
CONECT   48   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0031837
HETATM    1  C1  UNL     1       9.640   4.701  -1.132  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.772   3.883  -1.042  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.588   2.513  -0.817  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.332   1.959  -0.686  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.170   0.610  -0.465  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.899  -0.068  -0.322  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.706   0.519  -0.396  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.473  -0.255  -0.237  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.565  -1.516  -0.021  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.201   0.228  -0.294  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.037  -0.556  -0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.333  -0.516  -1.468  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.374   0.761  -2.053  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.955  -1.002  -1.468  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.026  -0.580  -0.363  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.481   0.793  -0.715  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.772  -0.658   0.916  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.113  -0.150   1.995  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.328  -0.970   2.115  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.001  -1.484   0.887  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.242  -3.001   1.211  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.163  -1.538  -0.325  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.838  -1.805  -1.605  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.176  -1.162  -1.575  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.903  -0.740  -0.569  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.250  -0.118  -0.881  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.531   1.077  -0.043  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.854   2.307  -0.897  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.853   2.126  -2.129  1.00  0.00           O  
HETATM   30  O6  UNL     1      -6.126   3.527  -0.371  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.776   1.008   0.791  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.886   0.702  -0.190  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.698  -0.714  -0.637  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.190  -1.618   0.480  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.349  -1.060  -1.173  1.00  0.00           C  
HETATM   36  C30 UNL     1      -6.004  -2.497  -0.790  1.00  0.00           C  
HETATM   37  O7  UNL     1      -6.582  -1.193  -2.586  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.296   1.497   0.655  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.487   0.516   1.397  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.363  -0.876   0.800  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.222  -1.719   1.731  1.00  0.00           C  
HETATM   42  C35 UNL     1       2.146  -0.119   0.997  1.00  0.00           C  
HETATM   43  C36 UNL     1       2.247   1.388   1.086  1.00  0.00           C  
HETATM   44  C37 UNL     1       2.728  -0.648   2.305  1.00  0.00           C  
HETATM   45  C38 UNL     1      10.317  -0.149  -0.383  1.00  0.00           C  
HETATM   46  C39 UNL     1      11.576   0.370  -0.508  1.00  0.00           C  
HETATM   47  C40 UNL     1      11.721   1.714  -0.727  1.00  0.00           C  
HETATM   48  O8  UNL     1      12.985   2.248  -0.855  1.00  0.00           O  
HETATM   49  H1  UNL     1       8.899   4.319  -1.866  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.003   5.687  -1.529  1.00  0.00           H  
HETATM   51  H3  UNL     1       9.171   4.847  -0.150  1.00  0.00           H  
HETATM   52  H4  UNL     1       8.448   2.582  -0.756  1.00  0.00           H  
HETATM   53  H5  UNL     1       7.870  -1.138  -0.138  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.688   1.565  -0.574  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.295  -1.622   0.048  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.913  -1.147  -2.191  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.293   1.104  -2.143  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.975  -2.124  -1.449  1.00  0.00           H  
HETATM   59  H11 UNL     1       0.498  -0.707  -2.448  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.144   1.572   0.033  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.570   0.901  -0.733  1.00  0.00           H  
HETATM   62  H14 UNL     1      -0.008   1.181  -1.664  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.881  -1.773   1.122  1.00  0.00           H  
HETATM   64  H16 UNL     1      -0.293   0.941   1.949  1.00  0.00           H  
HETATM   65  H17 UNL     1       0.469  -0.269   2.957  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.035  -0.399   2.797  1.00  0.00           H  
HETATM   67  H19 UNL     1      -1.040  -1.829   2.820  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.818  -3.481   0.411  1.00  0.00           H  
HETATM   69  H21 UNL     1      -1.219  -3.497   1.105  1.00  0.00           H  
HETATM   70  H22 UNL     1      -2.510  -3.166   2.235  1.00  0.00           H  
HETATM   71  H23 UNL     1      -0.564  -2.541  -0.228  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.271  -1.544  -2.515  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.100  -2.919  -1.712  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.685  -0.998  -2.577  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.094   0.392  -1.909  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.998   3.763   0.085  1.00  0.00           H  
HETATM   77  H29 UNL     1      -6.986   2.032   1.174  1.00  0.00           H  
HETATM   78  H30 UNL     1      -6.785   0.319   1.618  1.00  0.00           H  
HETATM   79  H31 UNL     1      -7.797   1.437  -1.019  1.00  0.00           H  
HETATM   80  H32 UNL     1      -8.846   0.775   0.336  1.00  0.00           H  
HETATM   81  H33 UNL     1      -8.523  -0.850  -1.408  1.00  0.00           H  
HETATM   82  H34 UNL     1      -8.440  -2.633   0.139  1.00  0.00           H  
HETATM   83  H35 UNL     1      -7.556  -1.559   1.378  1.00  0.00           H  
HETATM   84  H36 UNL     1      -9.180  -1.181   0.809  1.00  0.00           H  
HETATM   85  H37 UNL     1      -6.488  -3.248  -1.476  1.00  0.00           H  
HETATM   86  H38 UNL     1      -4.924  -2.720  -0.885  1.00  0.00           H  
HETATM   87  H39 UNL     1      -6.417  -2.778   0.206  1.00  0.00           H  
HETATM   88  H40 UNL     1      -7.153  -0.423  -2.823  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.680   2.116  -0.065  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.620   2.286   1.408  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.472   1.009   1.476  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.827   0.505   2.463  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.237  -1.352   1.877  1.00  0.00           H  
HETATM   94  H46 UNL     1      -3.745  -1.642   2.733  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.320  -2.764   1.497  1.00  0.00           H  
HETATM   96  H48 UNL     1       1.512   1.857   1.735  1.00  0.00           H  
HETATM   97  H49 UNL     1       2.219   1.889   0.099  1.00  0.00           H  
HETATM   98  H50 UNL     1       3.241   1.706   1.523  1.00  0.00           H  
HETATM   99  H51 UNL     1       2.657   0.126   3.108  1.00  0.00           H  
HETATM  100  H52 UNL     1       2.173  -1.526   2.685  1.00  0.00           H  
HETATM  101  H53 UNL     1       3.780  -0.971   2.177  1.00  0.00           H  
HETATM  102  H54 UNL     1      10.259  -1.235  -0.207  1.00  0.00           H  
HETATM  103  H55 UNL     1      12.453  -0.292  -0.432  1.00  0.00           H  
HETATM  104  H56 UNL     1      13.798   1.685  -0.793  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   52
CONECT    5    6   45   45
CONECT    6    7    7   53
CONECT    7    8   54
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   42   55
CONECT   12   13   14   56
CONECT   13   57
CONECT   14   15   58   59
CONECT   15   16   17   22
CONECT   16   60   61   62
CONECT   17   18   42   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   22   40
CONECT   21   68   69   70
CONECT   22   23   71
CONECT   23   24   72   73
CONECT   24   25   25   74
CONECT   25   26   40
CONECT   26   27   35   75
CONECT   27   28   31   38
CONECT   28   29   29   30
CONECT   30   76
CONECT   31   32   77   78
CONECT   32   33   79   80
CONECT   33   34   35   81
CONECT   34   82   83   84
CONECT   35   36   37
CONECT   36   85   86   87
CONECT   37   88
CONECT   38   39   89   90
CONECT   39   40   91   92
CONECT   40   41
CONECT   41   93   94   95
CONECT   42   43   44
CONECT   43   96   97   98
CONECT   44   99  100  101
CONECT   45   46  102
CONECT   46   47   47  103
CONECT   47   48
CONECT   48  104
END

HMDB0031837
     RDKit          3D
3-O-trans-Feruloyleuscaphic acid
104109  0  0  0  0  0  0  0  0999 V2000
    9.6403    4.7008   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718    3.8830   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    2.5131   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320    1.9586   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701    0.6105   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -0.0685   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    0.5187   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.2554   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.5156   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.2278   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.5561   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.5160   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.7612   -2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.0024   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5797   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.7932   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.6582    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.1502    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.9702    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.4841    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -3.0009    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.5382   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.8048   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.1622   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.7404   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -0.1183   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.0767   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    2.3069   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    2.1259   -2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    3.5274   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763    1.0081    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    0.7018   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.7139   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896   -1.6184    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -1.0602   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -2.4967   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -1.1932   -2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.4969    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.5162    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.8758    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.7193    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.1192    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.3879    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.6476    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.1487   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759    0.3703   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    1.7140   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9850    2.2477   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987    4.3186   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    5.6873   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    4.8474   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477    2.5825   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -1.1376   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    1.5650   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.6221    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.1474   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    1.1038   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.1238   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7071   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    1.5721    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.9007   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.1808   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.7731    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.9414    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2695    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.3989    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.8294    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -3.4809    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.4970    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -3.1659    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -2.5407   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.5436   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.9194   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.9982   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    0.3917   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    3.7632    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862    2.0320    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.3191    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    1.4367   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    0.7753    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5232   -0.8497   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398   -2.6327    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559   -1.5593    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798   -1.1809    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -3.2483   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.7203   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169   -2.7776    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4232   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.1162   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    2.2857    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.0086    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    0.5054    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3519    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.6424    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.7637    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    1.8566    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.8894    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.7057    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.1258    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.5264    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -0.9705    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -1.2354   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4530   -0.2919   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    1.6853   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 42 11  1  0
 22 15  1  0
 40 25  1  0
 40 20  1  0
 35 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-trans-Feruloyleuscaphate	Generator
1,11-Dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₄₀H₅₆O₈

Average Molecular Weight

664.8678

Monoisotopic Molecular Weight

664.397518768

IUPAC Name

1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1

InChI Identifier

InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChI Key

ZLJNDEAZTHKUBC-GXDHUFHOSA-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
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031837)
Cell membrane (HMDB: HMDB0031837)

Cellular substructure

Extracellular (HMDB: HMDB0031837)
Membrane (HMDB: HMDB0031837)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031837)

Source

Endogenous

Endogenous (HMDB: HMDB0031837)

Plant

Plant (HMDB: HMDB0031837)

Animal

Animal (HMDB: HMDB0031837)

Exogenous

Food

Food (HMDB: HMDB0031837)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031837)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031837)

Cellular process

Cell signaling (HMDB: HMDB0031837)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031837)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031837)

Nutrient

Nutrient (HMDB: HMDB0031837)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031837)

Emulsifier (HMDB: HMDB0031837)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 190 °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	0.00097 g/L	ALOGPS
logP	6.27	ALOGPS
logP	6.84	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.68 m³·mol⁻¹	ChemAxon
Polarizability	76.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	289.033	30932474
DeepCCS	[M+Na]+	263.436	30932474
AllCCS	[M+H]+	260.5	32859911
AllCCS	[M+H-H2O]+	259.8	32859911
AllCCS	[M+NH4]+	261.2	32859911
AllCCS	[M+Na]+	261.4	32859911
AllCCS	[M-H]-	237.3	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	246.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-trans-Feruloyleuscaphic acid	COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1	4804.1	Standard polar	33892256
3-O-trans-Feruloyleuscaphic acid	COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1	4795.0	Standard non polar	33892256
3-O-trans-Feruloyleuscaphic acid	COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1	5504.7	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 - 3-O-trans-Feruloyleuscaphic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-0211905000-cdbdead8b931cdaf4ac4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-trans-Feruloyleuscaphic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-18	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 - 3-O-trans-Feruloyleuscaphic acid 10V, Positive-QTOF	splash10-0ftb-0200309000-3a14fed5fdb19a05b351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 20V, Positive-QTOF	splash10-00b9-0700917000-c5884f091399b2c99978	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 40V, Positive-QTOF	splash10-00bc-0401912000-831753b5904a5cdc86df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 10V, Negative-QTOF	splash10-03di-0200209000-dd4f2eee65b22c99e261	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 20V, Negative-QTOF	splash10-014r-0600908000-034d62b83ec0489d74d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 40V, Negative-QTOF	splash10-0096-0600900000-925ba84d66a3a31355dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 10V, Negative-QTOF	splash10-03di-0000309000-b4d57e0637b0d8bb9609	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 20V, Negative-QTOF	splash10-014r-0300902000-4d3e53bac1b4b63a2d55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 40V, Negative-QTOF	splash10-08gi-0900216000-e0e08bdb7e9fcd1f722e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 10V, Positive-QTOF	splash10-014i-0100209000-577c8004ab3707334591	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 20V, Positive-QTOF	splash10-00r2-0601903000-284bc010c0f64fbb0b68	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-trans-Feruloyleuscaphic acid 40V, Positive-QTOF	splash10-0aba-6907520000-1df94bca6e9114e8dd00	2021-09-25	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

FDB008518

KNApSAcK ID

Not Available

Chemspider ID

35013387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 3-O-trans-Feruloyleuscaphic acid (HMDB0031837)

MOL for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

3D MOL for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

3D SDF for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

3D-SDF for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

PDB for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

3D PDB for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

SMILES for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

INCHI for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

Structure for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

3D Structure for HMDB0031837 (3-O-trans-Feruloyleuscaphic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra