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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:56:54 UTC

Update Date

2021-09-24 10:56:54 UTC

HMDB ID

HMDB0304590

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-coumaroyl hexose

Description

(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl hexadecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl hexadecanoate.

Structure

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


  Mrv1652308141918282D          

 47 50  0  0  1  0            999 V2000
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    5.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 35  4  1  1  0  0  0
 35 23  1  0  0  0  0
 36  7  1  0  0  0  0
 36 24  1  0  0  0  0
 36 34  1  0  0  0  0
 37 25  1  0  0  0  0
 37 33  1  0  0  0  0
 38 29  1  0  0  0  0
 38 33  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  6  0  0  0
 35 40  1  0  0  0  0
 41 28  1  6  0  0  0
 41 39  1  0  0  0  0
 42 30  1  6  0  0  0
 42 39  1  0  0  0  0
 43 22  1  0  0  0  0
 44  5  1  6  0  0  0
 44 31  1  0  0  0  0
 44 37  1  0  0  0  0
 42 44  1  0  0  0  0
 45  6  1  6  0  0  0
 45 32  1  0  0  0  0
 40 45  1  0  0  0  0
 45 41  1  0  0  0  0
 46 43  2  0  0  0  0
 38 47  1  6  0  0  0
 47 43  1  0  0  0  0
M  END

HMDB0304590
     RDKit          3D
p-coumaroyl hexose
129132  0  0  0  0  0  0  0  0999 V2000
   15.7951    0.1387   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    0.0778    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6382   -0.9384    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745   -0.6390    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    0.7092    1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5269    1.0711    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    1.1162    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.4959    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5528    1.5589   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143    0.2655   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047   -0.8670   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -0.5379    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.7100    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.4993    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.2787    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0915    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.1362    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8631   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.6903    0.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4046    0.7041   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.9495    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -0.1074   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7095    0.0772   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.5069   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.4979   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -2.3040   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.8938   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.0502   -0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8572    1.4099   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.4885    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.5713   -0.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4610    1.0656   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -0.8147   -0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6019   -1.5892   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.0651   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407    0.2020    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4928    1.2430    0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9280    2.5243    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.8968    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5637   -0.2176    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3740   -0.2575   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3895    0.8386   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8884    2.2288   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1470   -1.5761   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2336   -2.7740   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0680   -1.7102    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.7774   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3623    0.9005   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9248   -0.8534   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298    0.4437   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176   -0.2972    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3503    1.0571    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1601   -0.9774    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730   -1.9234    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292   -1.3919    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918   -0.6874    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4319    0.6915    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457    1.5093    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106    0.3210    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087    2.0622    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425    1.8858    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    0.1072    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    2.5411    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.8290    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371    1.9408   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.3031   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -0.0599   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    0.4319   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   -1.1584    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.7484   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    0.3636    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.4307   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -2.6455    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -1.8944    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -2.3638    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.6116    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.0972   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.3293   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.7753    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.3853    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.9028   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.0960    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    1.9185   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.0296   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.2147   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.7141   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.6399    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -3.5057   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.6048   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -2.8411   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -2.8184   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.5596   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -0.2439    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.7579   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.1745    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.5868    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.2322    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728    0.6562   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313    2.1747   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.9299   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -1.1298    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232   -1.3492   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -2.6828   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464   -1.8510    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -0.8806   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -0.0541    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7093    1.5590   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531    2.3008    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894    3.2985    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458    3.0233    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301    1.8138    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.7211    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1727   -1.2526    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3684   -0.1404    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7390   -0.1751   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1603    0.8101    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9945    0.5924   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1758    2.8274    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8603    2.3700   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5176    2.7513   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6943   -1.6006   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7752   -3.5990   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2799   -2.5295   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9982   -3.0358    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0725   -1.9953    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.8504    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7703   -2.5732    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -2.0673   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.6982    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 24 47  1  0
 47 19  1  0
 28 22  1  0
 36 31  1  0
 33 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
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  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
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  8 64  1  0
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 10 68  1  0
 11 69  1  0
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 13 73  1  0
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 15 78  1  0
 19 79  1  1
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 26 90  1  0
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 27 92  1  0
 28 93  1  1
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  1
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  1
 37107  1  6
 38108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
M  END


  Mrv1652308141918282D          

 47 50  0  0  1  0            999 V2000
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    5.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 35  4  1  1  0  0  0
 35 23  1  0  0  0  0
 36  7  1  0  0  0  0
 36 24  1  0  0  0  0
 36 34  1  0  0  0  0
 37 25  1  0  0  0  0
 37 33  1  0  0  0  0
 38 29  1  0  0  0  0
 38 33  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  6  0  0  0
 35 40  1  0  0  0  0
 41 28  1  6  0  0  0
 41 39  1  0  0  0  0
 42 30  1  6  0  0  0
 42 39  1  0  0  0  0
 43 22  1  0  0  0  0
 44  5  1  6  0  0  0
 44 31  1  0  0  0  0
 44 37  1  0  0  0  0
 42 44  1  0  0  0  0
 45  6  1  6  0  0  0
 45 32  1  0  0  0  0
 40 45  1  0  0  0  0
 45 41  1  0  0  0  0
 46 43  2  0  0  0  0
 38 47  1  6  0  0  0
 47 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304590

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]4(C)CC[C@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h34-42H,8-33H2,1-7H3/t35-,36?,37?,38+,39?,40-,41+,42+,44+,45-/m1/s1

> <INCHI_KEY>
QXDOCEWFNOQOEP-XPTFDYHASA-N

> <FORMULA>
C45H82O2

> <MOLECULAR_WEIGHT>
655.149

> <EXACT_MASS>
654.63148188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37823427917024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
15.171110175666666

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041519712469297

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
202.50750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304590
     RDKit          3D
p-coumaroyl hexose
129132  0  0  0  0  0  0  0  0999 V2000
   15.7951    0.1387   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    0.0778    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6382   -0.9384    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745   -0.6390    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    0.7092    1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5269    1.0711    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    1.1162    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.4959    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5528    1.5589   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143    0.2655   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047   -0.8670   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -0.5379    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.7100    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.4993    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.2787    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0915    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.1362    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8631   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.6903    0.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4046    0.7041   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.9495    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -0.1074   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7095    0.0772   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.5069   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.4979   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -2.3040   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.8938   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.0502   -0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8572    1.4099   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.4885    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.5713   -0.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4610    1.0656   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -0.8147   -0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6019   -1.5892   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.0651   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407    0.2020    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4928    1.2430    0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9280    2.5243    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.8968    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5637   -0.2176    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3740   -0.2575   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3895    0.8386   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8884    2.2288   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1470   -1.5761   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2336   -2.7740   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0680   -1.7102    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.7774   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3623    0.9005   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9248   -0.8534   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298    0.4437   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176   -0.2972    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3503    1.0571    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1601   -0.9774    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730   -1.9234    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292   -1.3919    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918   -0.6874    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4319    0.6915    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457    1.5093    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106    0.3210    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087    2.0622    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425    1.8858    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    0.1072    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    2.5411    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.8290    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371    1.9408   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.3031   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -0.0599   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    0.4319   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   -1.1584    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.7484   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    0.3636    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.4307   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -2.6455    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -1.8944    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -2.3638    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.6116    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.0972   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.3293   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.7753    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.3853    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.9028   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.0960    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    1.9185   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.0296   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.2147   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.7141   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.6399    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -3.5057   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.6048   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -2.8411   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -2.8184   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.5596   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -0.2439    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.7579   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.1745    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.5868    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.2322    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728    0.6562   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313    2.1747   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.9299   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -1.1298    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232   -1.3492   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -2.6828   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464   -1.8510    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -0.8806   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -0.0541    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7093    1.5590   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531    2.3008    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894    3.2985    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458    3.0233    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301    1.8138    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.7211    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1727   -1.2526    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3684   -0.1404    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7390   -0.1751   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1603    0.8101    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9945    0.5924   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1758    2.8274    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8603    2.3700   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5176    2.7513   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6943   -1.6006   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7752   -3.5990   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2799   -2.5295   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9982   -3.0358    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0725   -1.9953    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.8504    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7703   -2.5732    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -2.0673   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.6982    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 47129  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      14.881  11.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.925  13.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.592  13.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.169   9.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.933   8.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.586   9.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.532  10.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.214  13.606   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.718  12.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.710  10.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.214   9.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.206   8.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.694   8.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.686   7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.173   7.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.678  10.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.173  11.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.661  12.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.653  10.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.141  11.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.133  10.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.547  11.534   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.865  10.738   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.420  12.732   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.933  13.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.749  13.120   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.249  13.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.092   8.367   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.445   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.420   8.658   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.957   9.531   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.596  10.986   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.243  13.022   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.198  10.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.214  11.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.084  11.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.100   9.531   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.941  11.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.880  11.585   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.453  12.150   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.437  10.404   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.620  10.404   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.925  10.113   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.461  10.986   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.116  11.859   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.612   9.240   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7    1   36                                                       
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   43                                                       
CONECT   23   24   35                                                       
CONECT   24   23   36                                                       
CONECT   25   26   37                                                       
CONECT   26   25   39                                                       
CONECT   27   28   40                                                       
CONECT   28   27   41                                                       
CONECT   29   31   38                                                       
CONECT   30   32   42                                                       
CONECT   31   29   44                                                       
CONECT   32   30   45                                                       
CONECT   33   37   38                                                       
CONECT   34    2    3   36                                                  
CONECT   35    4   23   40                                                  
CONECT   36    7   24   34                                                  
CONECT   37   25   33   44                                                  
CONECT   38   29   33   47                                                  
CONECT   39   26   41   42                                                  
CONECT   40   27   35   45                                                  
CONECT   41   28   39   45                                                  
CONECT   42   30   39   44                                                  
CONECT   43   22   46   47                                                  
CONECT   44    5   31   37   42                                             
CONECT   45    6   32   40   41                                             
CONECT   46   43                                                            
CONECT   47   38   43                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0304590
HETATM    1  C1  UNL     1      15.795   0.139  -1.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.357   0.078   0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.638  -0.938   1.085  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.174  -0.639   1.216  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.984   0.709   1.848  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.527   1.071   2.019  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.780   1.116   0.707  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.346   1.496   1.032  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.553   1.559  -0.243  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.514   0.265  -0.991  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.905  -0.867  -0.230  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.465  -0.538   0.139  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.915  -1.710   0.894  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.481  -1.499   1.316  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.565  -1.279   0.152  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.177  -1.092   0.697  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.927  -1.136   1.925  1.00  0.00           O  
HETATM   18  O2  UNL     1       2.143  -0.863  -0.188  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.835  -0.690   0.334  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.405   0.704  -0.046  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.065   0.949   0.087  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.863  -0.107  -0.602  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.709   0.077  -2.097  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.470  -1.507  -0.169  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.237  -2.498  -1.017  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.710  -2.304  -0.996  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.191  -0.894  -1.078  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.307   0.050  -0.247  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.857   1.410  -0.433  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.247   1.489   0.228  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.176   0.571  -0.467  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.461   1.066  -1.847  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.529  -0.815  -0.464  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.602  -1.589  -1.168  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.847  -1.065  -0.415  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.441   0.202   0.288  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.493   1.243   0.305  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.928   2.524   0.963  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.672   0.897   1.113  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.564  -0.218   0.834  1.00  0.00           C  
HETATM   41  C39 UNL     1     -11.374  -0.258  -0.402  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.389   0.839  -0.577  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.888   2.229  -0.628  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.147  -1.576  -0.463  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.234  -2.774  -0.473  1.00  0.00           C  
HETATM   46  C44 UNL     1     -13.068  -1.710   0.694  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.014  -1.777  -0.247  1.00  0.00           C  
HETATM   48  H1  UNL     1      16.362   0.900  -1.733  1.00  0.00           H  
HETATM   49  H2  UNL     1      15.925  -0.853  -1.637  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.730   0.444  -1.177  1.00  0.00           H  
HETATM   51  H4  UNL     1      17.418  -0.297   0.128  1.00  0.00           H  
HETATM   52  H5  UNL     1      16.350   1.057   0.727  1.00  0.00           H  
HETATM   53  H6  UNL     1      16.160  -0.977   2.057  1.00  0.00           H  
HETATM   54  H7  UNL     1      15.773  -1.923   0.567  1.00  0.00           H  
HETATM   55  H8  UNL     1      13.729  -1.392   1.916  1.00  0.00           H  
HETATM   56  H9  UNL     1      13.692  -0.687   0.217  1.00  0.00           H  
HETATM   57  H10 UNL     1      14.432   0.691   2.856  1.00  0.00           H  
HETATM   58  H11 UNL     1      14.446   1.509   1.224  1.00  0.00           H  
HETATM   59  H12 UNL     1      12.011   0.321   2.680  1.00  0.00           H  
HETATM   60  H13 UNL     1      12.409   2.062   2.489  1.00  0.00           H  
HETATM   61  H14 UNL     1      12.243   1.886   0.062  1.00  0.00           H  
HETATM   62  H15 UNL     1      11.830   0.107   0.241  1.00  0.00           H  
HETATM   63  H16 UNL     1      10.387   2.541   1.434  1.00  0.00           H  
HETATM   64  H17 UNL     1       9.930   0.829   1.791  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.537   1.941  -0.091  1.00  0.00           H  
HETATM   66  H19 UNL     1      10.066   2.303  -0.906  1.00  0.00           H  
HETATM   67  H20 UNL     1      10.514  -0.060  -1.346  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.887   0.432  -1.901  1.00  0.00           H  
HETATM   69  H22 UNL     1       9.486  -1.158   0.661  1.00  0.00           H  
HETATM   70  H23 UNL     1       8.877  -1.748  -0.907  1.00  0.00           H  
HETATM   71  H24 UNL     1       7.390   0.364   0.765  1.00  0.00           H  
HETATM   72  H25 UNL     1       6.859  -0.431  -0.786  1.00  0.00           H  
HETATM   73  H26 UNL     1       6.948  -2.646   0.305  1.00  0.00           H  
HETATM   74  H27 UNL     1       7.496  -1.894   1.844  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.104  -2.364   1.897  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.383  -0.612   1.989  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.573  -2.097  -0.579  1.00  0.00           H  
HETATM   78  H31 UNL     1       4.790  -0.329  -0.391  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.849  -0.775   1.457  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.904   1.385   0.695  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.746   0.903  -1.067  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.375   1.096   1.154  1.00  0.00           H  
HETATM   83  H36 UNL     1      -1.283   1.918  -0.415  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.214   1.030  -2.359  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.630   0.215  -2.394  1.00  0.00           H  
HETATM   86  H39 UNL     1      -2.191  -0.714  -2.692  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.823  -1.640   0.873  1.00  0.00           H  
HETATM   88  H41 UNL     1      -2.035  -3.506  -0.545  1.00  0.00           H  
HETATM   89  H42 UNL     1      -1.801  -2.605  -2.044  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.128  -2.841  -1.898  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.176  -2.818  -0.127  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.133  -0.560  -2.125  1.00  0.00           H  
HETATM   93  H46 UNL     1      -3.436  -0.244   0.816  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.905   1.758  -1.470  1.00  0.00           H  
HETATM   95  H48 UNL     1      -3.251   2.174   0.136  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.487   2.587   0.082  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.062   1.232   1.285  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.373   0.656  -2.305  1.00  0.00           H  
HETATM   99  H52 UNL     1      -6.631   2.175  -1.769  1.00  0.00           H  
HETATM  100  H53 UNL     1      -5.644   0.930  -2.557  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.474  -1.130   0.587  1.00  0.00           H  
HETATM  102  H55 UNL     1      -6.623  -1.349  -2.229  1.00  0.00           H  
HETATM  103  H56 UNL     1      -6.522  -2.683  -1.009  1.00  0.00           H  
HETATM  104  H57 UNL     1      -8.146  -1.851   0.319  1.00  0.00           H  
HETATM  105  H58 UNL     1      -8.575  -0.881  -1.216  1.00  0.00           H  
HETATM  106  H59 UNL     1      -7.096  -0.054   1.318  1.00  0.00           H  
HETATM  107  H60 UNL     1      -8.709   1.559  -0.737  1.00  0.00           H  
HETATM  108  H61 UNL     1      -7.153   2.301   1.702  1.00  0.00           H  
HETATM  109  H62 UNL     1      -7.689   3.299   0.214  1.00  0.00           H  
HETATM  110  H63 UNL     1      -8.746   3.023   1.583  1.00  0.00           H  
HETATM  111  H64 UNL     1     -10.330   1.814   1.303  1.00  0.00           H  
HETATM  112  H65 UNL     1      -9.301   0.721   2.199  1.00  0.00           H  
HETATM  113  H66 UNL     1     -10.173  -1.253   1.096  1.00  0.00           H  
HETATM  114  H67 UNL     1     -11.368  -0.140   1.683  1.00  0.00           H  
HETATM  115  H68 UNL     1     -10.739  -0.175  -1.338  1.00  0.00           H  
HETATM  116  H69 UNL     1     -13.160   0.810   0.255  1.00  0.00           H  
HETATM  117  H70 UNL     1     -12.994   0.592  -1.487  1.00  0.00           H  
HETATM  118  H71 UNL     1     -12.176   2.827   0.286  1.00  0.00           H  
HETATM  119  H72 UNL     1     -10.860   2.370  -0.947  1.00  0.00           H  
HETATM  120  H73 UNL     1     -12.518   2.751  -1.432  1.00  0.00           H  
HETATM  121  H74 UNL     1     -12.694  -1.601  -1.454  1.00  0.00           H  
HETATM  122  H75 UNL     1     -11.775  -3.599  -0.983  1.00  0.00           H  
HETATM  123  H76 UNL     1     -10.280  -2.530  -0.965  1.00  0.00           H  
HETATM  124  H77 UNL     1     -10.998  -3.036   0.588  1.00  0.00           H  
HETATM  125  H78 UNL     1     -14.073  -1.995   0.281  1.00  0.00           H  
HETATM  126  H79 UNL     1     -13.199  -0.850   1.341  1.00  0.00           H  
HETATM  127  H80 UNL     1     -12.770  -2.573   1.366  1.00  0.00           H  
HETATM  128  H81 UNL     1       0.297  -2.067  -1.273  1.00  0.00           H  
HETATM  129  H82 UNL     1       0.183  -2.698   0.378  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   47   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   24   28
CONECT   23   84   85   86
CONECT   24   25   47   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   33   92
CONECT   28   29   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   33   36
CONECT   32   98   99  100
CONECT   33   34  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106
CONECT   37   38   39  107
CONECT   38  108  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42   44  115
CONECT   42   43  116  117
CONECT   43  118  119  120
CONECT   44   45   46  121
CONECT   45  122  123  124
CONECT   46  125  126  127
CONECT   47  128  129
END

HMDB0304590
     RDKit          3D
p-coumaroyl hexose
129132  0  0  0  0  0  0  0  0999 V2000
   15.7951    0.1387   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    0.0778    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6382   -0.9384    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745   -0.6390    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    0.7092    1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5269    1.0711    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    1.1162    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.4959    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5528    1.5589   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143    0.2655   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047   -0.8670   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -0.5379    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.7100    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.4993    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.2787    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0915    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.1362    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8631   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.6903    0.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4046    0.7041   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.9495    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -0.1074   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7095    0.0772   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.5069   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.4979   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -2.3040   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.8938   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.0502   -0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8572    1.4099   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.4885    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.5713   -0.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4610    1.0656   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -0.8147   -0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6019   -1.5892   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.0651   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407    0.2020    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4928    1.2430    0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9280    2.5243    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.8968    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5637   -0.2176    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3740   -0.2575   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3895    0.8386   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8884    2.2288   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1470   -1.5761   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2336   -2.7740   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0680   -1.7102    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.7774   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3623    0.9005   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9248   -0.8534   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298    0.4437   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176   -0.2972    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3503    1.0571    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1601   -0.9774    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730   -1.9234    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292   -1.3919    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918   -0.6874    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4319    0.6915    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457    1.5093    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106    0.3210    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087    2.0622    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425    1.8858    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    0.1072    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    2.5411    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.8290    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371    1.9408   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.3031   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -0.0599   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    0.4319   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   -1.1584    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.7484   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    0.3636    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.4307   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -2.6455    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962   -1.8944    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -2.3638    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.6116    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.0972   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.3293   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.7753    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.3853    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.9028   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.0960    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    1.9185   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.0296   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.2147   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.7141   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.6399    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -3.5057   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-Ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl hexadecanoic acid	Generator
(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-Ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl hexadecanoic acid	Generator

Chemical Formula

C₄₅H₈₂O₂

Average Molecular Weight

655.149

Monoisotopic Molecular Weight

654.63148188

IUPAC Name

(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate

Traditional Name

(1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]4(C)CC[C@H]23)C1

InChI Identifier

InChI=1S/C45H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h34-42H,8-33H2,1-7H3/t35-,36?,37?,38+,39?,40-,41+,42+,44+,45-/m1/s1

InChI Key

QXDOCEWFNOQOEP-XPTFDYHASA-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
C24-propyl-sterol-skeleton
Steroid ester
Steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.22	ALOGPS
logP	15.17	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	202.51 m³·mol⁻¹	ChemAxon
Polarizability	89.38 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	264.527	32859911
AllCCS	[M+H-H2O]+	264.287	32859911
AllCCS	[M+Na]+	264.773	32859911
AllCCS	[M+NH4]+	264.722	32859911
AllCCS	[M-H]-	207.873	32859911
AllCCS	[M+Na-2H]-	214.146	32859911
AllCCS	[M+HCOO]-	221.109	32859911
DeepCCS	[M-2H]-	294.019	30932474
DeepCCS	[M+Na]+	267.959	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 10V, Positive-QTOF	splash10-0ab9-7119015000-ce784b4ba90a24259741	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 20V, Positive-QTOF	splash10-052f-9210001000-061dfc5e641eb46eb565	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 40V, Positive-QTOF	splash10-052f-9100000000-ef06ead2177ecccae823	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 10V, Negative-QTOF	splash10-0udi-0020009000-c5889d209b5d89f69b8d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 20V, Negative-QTOF	splash10-0udi-0020009000-0e6f9f1322e62c4eb2d4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyl hexose 40V, Negative-QTOF	splash10-0f7c-3320749000-0ef572da075868813a0b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093530

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for p-coumaroyl hexose (HMDB0304590)

MOL for HMDB0304590 (p-coumaroyl hexose)

3D MOL for HMDB0304590 (p-coumaroyl hexose)

3D SDF for HMDB0304590 (p-coumaroyl hexose)

3D-SDF for HMDB0304590 (p-coumaroyl hexose)

PDB for HMDB0304590 (p-coumaroyl hexose)

3D PDB for HMDB0304590 (p-coumaroyl hexose)

SMILES for HMDB0304590 (p-coumaroyl hexose)

INCHI for HMDB0304590 (p-coumaroyl hexose)

Structure for HMDB0304590 (p-coumaroyl hexose)

3D Structure for HMDB0304590 (p-coumaroyl hexose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra