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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:08:18 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035189

Secondary Accession Numbers

HMDB35189

Metabolite Identification

Common Name

Fasciculol E

Description

Fasciculol E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fasciculol E is a strong basic compound (based on its pKa). Fasciculol E is a potentially toxic compound.

Structure

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


  Mrv0541 05061308172D          

 51 54  0  0  0  0            999 V2000
    1.0596   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -6.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -4.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    4.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    4.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -5.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -4.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    2.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    5.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    4.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -5.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -5.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  2  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 17  1  0  0  0  0
 32 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 28  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 29  1  0  0  0  0
 35 34  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 29  1  0  0  0  0
 38  6  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39  7  1  0  0  0  0
 39 25  1  0  0  0  0
 39 31  1  0  0  0  0
 39 38  1  0  0  0  0
 40 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  2  0  0  0  0
 44 28  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  2  0  0  0  0
 49 36  1  0  0  0  0
 50  8  1  0  0  0  0
 50 33  1  0  0  0  0
 51 32  1  0  0  0  0
 51 34  1  0  0  0  0
M  END

HMDB0035189
     RDKit          3D
Fasciculol E
116119  0  0  0  0  0  0  0  0999 V2000
   13.4617    2.6601   -1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4107    1.7193   -2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    0.8854   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    1.0020   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052   -0.1410   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405   -0.7758   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339   -1.7822    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -1.2082   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   -0.1792   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -1.9352    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.3922    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -1.6078    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    0.0501    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.2547    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.3930    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.6684    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.3114    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.1568    2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.9553    2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1351    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.9424    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.1009    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.3768    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.0355   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.6063   -1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.6478   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -1.3659   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.3694    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.7222    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.2559   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.8833   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.2330   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.4556   -2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.2525   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.1800   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    1.1247   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    2.0030    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    3.3561    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.2459   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -0.1991    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870    0.4860   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.2251   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5085    0.5093   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0865   -0.8259    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6498    1.3868    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3504    1.1286   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    0.9746   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.2073    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -0.2082    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -1.4221    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.1875    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    3.2953   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    3.3260   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3678    2.0596   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858   -0.9326   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    0.3053   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655   -0.0043    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -2.4045    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -2.5254   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055   -1.6387    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524   -2.9981    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -2.0275    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -0.7103    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    0.6806    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    0.4764    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.6837    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.0085    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.7409    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2061    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0901    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.7423    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.6348    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.8666    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0049   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.6158   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.1957   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3928   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -2.4578   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -2.8094    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -2.7173    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -3.5685    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -1.3020   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -2.1662   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.3055   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    2.4472   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.0362   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.0905   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.5129   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.1778   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261    0.5445   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -0.8062   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.2133   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.5720   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    1.6510    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216    1.9311    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    3.5280   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -0.8233   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -0.8879    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2850    0.0982    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -1.2864    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7976    1.5056   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -1.1878   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1158   -1.0249    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6520   -1.6527   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1827   -0.8126   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371    2.4123    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0760    0.9037    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7104    1.4596    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3983    0.5644   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324    2.1480    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    3.1532    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    2.3080    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.2320    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.1511    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.0410    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308172D          

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M  END
> <DATABASE_ID>
HMDB0035189

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H65NO11/c1-35(2)29-11-10-26-27(17-31(46)39(7)25(13-14-38(26,39)6)22(21-41)9-12-30(45)36(3,4)49)37(29,5)18-28(44)34(35)51-32(47)16-23(42)15-24(43)19-40-20-33(48)50-8/h22-23,25,28-31,34,40-42,44-46,49H,9-21H2,1-8H3

> <INCHI_KEY>
SSGYYGXYMFWIQF-UHFFFAOYSA-N

> <FORMULA>
C39H65NO11

> <MOLECULAR_WEIGHT>
723.9335

> <EXACT_MASS>
723.455761927

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99055975330867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
0.9994008029999977

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.178128404652181

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62605939672953

> <JCHEM_PKA_STRONGEST_BASIC>
4.491466276465908

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999996

> <JCHEM_REFRACTIVITY>
190.16740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035189
     RDKit          3D
Fasciculol E
116119  0  0  0  0  0  0  0  0999 V2000
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   11.9900    0.8854   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    1.0020   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052   -0.1410   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405   -0.7758   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339   -1.7822    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2383   -1.9352    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.3922    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -1.6078    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5741    0.9746   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1514    3.2953   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1474    0.2061    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0901    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.7423    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.6348    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.8666    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0049   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.6158   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.1957   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3928   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -2.4578   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -2.8094    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -2.7173    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -3.5685    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -1.3020   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -2.1662   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.3055   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    2.4472   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.0362   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.0905   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.5129   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.1778   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261    0.5445   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -0.8062   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.2133   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.5720   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    1.6510    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216    1.9311    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    3.5280   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -0.8233   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -0.8879    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2850    0.0982    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -1.2864    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7976    1.5056   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -1.1878   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1158   -1.0249    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6520   -1.6527   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1827   -0.8126   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371    2.4123    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0760    0.9037    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7104    1.4596    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3983    0.5644   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324    2.1480    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    3.1532    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    2.3080    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.2320    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.1511    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.0410    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.7133    2.0788 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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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       1.978  -0.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.002  -0.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.683   8.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.510   7.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.322   4.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.484   2.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.484   6.888   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.348 -12.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.233   8.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.989   1.506   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.655   0.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.727   8.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.693   4.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.788   3.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.347  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.013  -1.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.655   5.356   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.988   3.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.680  -6.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.014  -8.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.770   7.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.263   7.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.013  -3.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.347  -5.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.787   5.832   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.989   3.046   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.655   3.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.346   3.046   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.322   1.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.696   9.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.989   6.126   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.679  -0.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.014 -10.044   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.346   1.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.988   0.736   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.190   8.945   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.322   3.046   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.323   3.816   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.323   5.356   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -5.680  -7.734   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      10.800   6.473   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.679  -3.884   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.013  -6.194   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.679   3.816   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.172  10.730   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.989   7.666   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.346  -1.574   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.680 -10.814   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.869  10.452   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.348 -10.814   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.679   0.736   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   50                                                            
CONECT    9   12   22                                                       
CONECT   10   11   26                                                       
CONECT   11   10   29                                                       
CONECT   12    9   30                                                       
CONECT   13   14   25                                                       
CONECT   14   13   38                                                       
CONECT   15   23   24                                                       
CONECT   16   23   32                                                       
CONECT   17   27   31                                                       
CONECT   18   28   37                                                       
CONECT   19   24   40                                                       
CONECT   20   33   40                                                       
CONECT   21   22   41                                                       
CONECT   22    9   21   25                                                  
CONECT   23   15   16   42                                                  
CONECT   24   15   19   43                                                  
CONECT   25   13   22   39                                                  
CONECT   26   10   27   38                                                  
CONECT   27   17   26   37                                                  
CONECT   28   18   34   44                                                  
CONECT   29   11   35   37                                                  
CONECT   30   12   36   45                                                  
CONECT   31   17   39   46                                                  
CONECT   32   16   47   51                                                  
CONECT   33   20   48   50                                                  
CONECT   34   28   35   51                                                  
CONECT   35    1    2   29   34                                             
CONECT   36    3    4   30   49                                             
CONECT   37    5   18   27   29                                             
CONECT   38    6   14   26   39                                             
CONECT   39    7   25   31   38                                             
CONECT   40   19   20                                                       
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   36                                                            
CONECT   50    8   33                                                       
CONECT   51   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0035189
HETATM    1  C1  UNL     1      13.462   2.660  -1.919  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.411   1.719  -2.189  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.990   0.885  -1.171  1.00  0.00           C  
HETATM    4  O2  UNL     1      12.559   1.002  -0.052  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.905  -0.141  -1.323  1.00  0.00           C  
HETATM    6  N1  UNL     1      10.741  -0.776  -0.060  1.00  0.00           N  
HETATM    7  C4  UNL     1       9.734  -1.782   0.004  1.00  0.00           C  
HETATM    8  C5  UNL     1       8.387  -1.208  -0.071  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.162  -0.179  -0.660  1.00  0.00           O  
HETATM   10  C6  UNL     1       7.238  -1.935   0.625  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.167  -1.392   2.058  1.00  0.00           C  
HETATM   12  O4  UNL     1       8.335  -1.608   2.752  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.754   0.050   2.057  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.416   0.255   1.503  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.168   1.393   0.964  1.00  0.00           O  
HETATM   16  O6  UNL     1       4.379  -0.668   1.514  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.110  -0.311   0.966  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.183  -0.157   2.188  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.684   0.955   2.866  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.792   0.135   1.775  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.206  -0.942   0.880  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.184  -2.101   1.802  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.088  -0.377   0.415  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.387  -0.035  -0.804  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.557  -0.606  -1.901  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.905  -0.648  -1.503  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.121  -1.366  -0.203  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.582  -1.369   0.093  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.057  -2.722   0.620  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.293  -1.256  -1.270  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.483   0.883  -1.195  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.835   2.233  -1.478  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.139   0.456  -2.469  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.587   0.252  -2.127  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.762   1.180  -0.949  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.131   1.125  -0.455  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.430   2.003   0.730  1.00  0.00           C  
HETATM   38  O8  UNL     1      -6.212   3.356   0.479  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.729  -0.246  -0.252  1.00  0.00           C  
HETATM   40  C31 UNL     1      -8.162  -0.199   0.244  1.00  0.00           C  
HETATM   41  C32 UNL     1      -9.087   0.486  -0.737  1.00  0.00           C  
HETATM   42  O9  UNL     1      -9.080  -0.225  -1.966  1.00  0.00           O  
HETATM   43  C33 UNL     1     -10.509   0.509  -0.254  1.00  0.00           C  
HETATM   44  C34 UNL     1     -11.086  -0.826   0.073  1.00  0.00           C  
HETATM   45  C35 UNL     1     -10.650   1.387   0.993  1.00  0.00           C  
HETATM   46  O10 UNL     1     -11.350   1.129  -1.208  1.00  0.00           O  
HETATM   47  C36 UNL     1      -3.574   0.975  -0.136  1.00  0.00           C  
HETATM   48  C37 UNL     1      -3.246   2.207   0.686  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.470  -0.208   0.746  1.00  0.00           C  
HETATM   50  O11 UNL     1      -3.508  -1.422   0.057  1.00  0.00           O  
HETATM   51  C39 UNL     1      -2.138  -0.188   1.467  1.00  0.00           C  
HETATM   52  H1  UNL     1      13.151   3.295  -1.042  1.00  0.00           H  
HETATM   53  H2  UNL     1      13.615   3.326  -2.765  1.00  0.00           H  
HETATM   54  H3  UNL     1      14.368   2.060  -1.665  1.00  0.00           H  
HETATM   55  H4  UNL     1      11.286  -0.933  -2.039  1.00  0.00           H  
HETATM   56  H5  UNL     1      10.021   0.305  -1.770  1.00  0.00           H  
HETATM   57  H6  UNL     1      10.566  -0.004   0.651  1.00  0.00           H  
HETATM   58  H7  UNL     1       9.875  -2.404   0.924  1.00  0.00           H  
HETATM   59  H8  UNL     1       9.893  -2.525  -0.834  1.00  0.00           H  
HETATM   60  H9  UNL     1       6.306  -1.639   0.148  1.00  0.00           H  
HETATM   61  H10 UNL     1       7.452  -2.998   0.639  1.00  0.00           H  
HETATM   62  H11 UNL     1       6.390  -2.028   2.553  1.00  0.00           H  
HETATM   63  H12 UNL     1       8.764  -0.710   2.903  1.00  0.00           H  
HETATM   64  H13 UNL     1       7.511   0.681   1.493  1.00  0.00           H  
HETATM   65  H14 UNL     1       6.764   0.476   3.099  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.165   0.684   0.528  1.00  0.00           H  
HETATM   67  H16 UNL     1       2.236  -1.008   2.866  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.761   1.741   2.252  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.147   0.206   2.657  1.00  0.00           H  
HETATM   70  H19 UNL     1       0.735   1.090   1.200  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.346  -1.742   2.841  1.00  0.00           H  
HETATM   72  H21 UNL     1      -1.090  -2.635   1.448  1.00  0.00           H  
HETATM   73  H22 UNL     1       0.613  -2.867   1.859  1.00  0.00           H  
HETATM   74  H23 UNL     1      -0.605  -0.005  -2.829  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.910  -1.616  -2.126  1.00  0.00           H  
HETATM   76  H25 UNL     1       1.408  -1.196  -2.322  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.279   0.393  -1.457  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.865  -2.458  -0.434  1.00  0.00           H  
HETATM   79  H28 UNL     1       4.126  -2.809   0.342  1.00  0.00           H  
HETATM   80  H29 UNL     1       3.064  -2.717   1.746  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.528  -3.569   0.177  1.00  0.00           H  
HETATM   82  H31 UNL     1       4.376  -1.302  -1.041  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.100  -2.166  -1.884  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.125  -0.306  -1.766  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.980   2.447  -0.818  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.550   3.036  -1.621  1.00  0.00           H  
HETATM   87  H36 UNL     1      -1.357   2.090  -2.496  1.00  0.00           H  
HETATM   88  H37 UNL     1      -2.753  -0.513  -2.856  1.00  0.00           H  
HETATM   89  H38 UNL     1      -2.996   1.178  -3.303  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.226   0.545  -2.987  1.00  0.00           H  
HETATM   91  H40 UNL     1      -4.720  -0.806  -1.861  1.00  0.00           H  
HETATM   92  H41 UNL     1      -4.643   2.213  -1.420  1.00  0.00           H  
HETATM   93  H42 UNL     1      -6.780   1.572  -1.276  1.00  0.00           H  
HETATM   94  H43 UNL     1      -5.958   1.651   1.664  1.00  0.00           H  
HETATM   95  H44 UNL     1      -7.522   1.931   0.927  1.00  0.00           H  
HETATM   96  H45 UNL     1      -6.491   3.528  -0.450  1.00  0.00           H  
HETATM   97  H46 UNL     1      -6.782  -0.823  -1.202  1.00  0.00           H  
HETATM   98  H47 UNL     1      -6.187  -0.888   0.451  1.00  0.00           H  
HETATM   99  H48 UNL     1      -8.285   0.098   1.277  1.00  0.00           H  
HETATM  100  H49 UNL     1      -8.488  -1.286   0.216  1.00  0.00           H  
HETATM  101  H50 UNL     1      -8.798   1.506  -1.014  1.00  0.00           H  
HETATM  102  H51 UNL     1      -9.081  -1.188  -1.741  1.00  0.00           H  
HETATM  103  H52 UNL     1     -11.116  -1.025   1.187  1.00  0.00           H  
HETATM  104  H53 UNL     1     -10.652  -1.653  -0.502  1.00  0.00           H  
HETATM  105  H54 UNL     1     -12.183  -0.813  -0.203  1.00  0.00           H  
HETATM  106  H55 UNL     1     -10.237   2.412   0.819  1.00  0.00           H  
HETATM  107  H56 UNL     1     -10.076   0.904   1.812  1.00  0.00           H  
HETATM  108  H57 UNL     1     -11.710   1.460   1.280  1.00  0.00           H  
HETATM  109  H58 UNL     1     -11.398   0.564  -2.004  1.00  0.00           H  
HETATM  110  H59 UNL     1      -3.632   2.148   1.732  1.00  0.00           H  
HETATM  111  H60 UNL     1      -3.513   3.153   0.168  1.00  0.00           H  
HETATM  112  H61 UNL     1      -2.130   2.308   0.840  1.00  0.00           H  
HETATM  113  H62 UNL     1      -4.215  -0.232   1.569  1.00  0.00           H  
HETATM  114  H63 UNL     1      -3.313  -2.151   0.690  1.00  0.00           H  
HETATM  115  H64 UNL     1      -2.159  -1.041   2.178  1.00  0.00           H  
HETATM  116  H65 UNL     1      -1.970   0.713   2.079  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   55   56
CONECT    6    7   57
CONECT    7    8   58   59
CONECT    8    9    9   10
CONECT   10   11   60   61
CONECT   11   12   13   62
CONECT   12   63
CONECT   13   14   64   65
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   28   66
CONECT   18   19   20   67
CONECT   19   68
CONECT   20   21   69   70
CONECT   21   22   23   27
CONECT   22   71   72   73
CONECT   23   24   24   51
CONECT   24   25   31
CONECT   25   26   74   75
CONECT   26   27   76   77
CONECT   27   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   82   83   84
CONECT   31   32   33   47
CONECT   32   85   86   87
CONECT   33   34   88   89
CONECT   34   35   90   91
CONECT   35   36   47   92
CONECT   36   37   39   93
CONECT   37   38   94   95
CONECT   38   96
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44   45   46
CONECT   44  103  104  105
CONECT   45  106  107  108
CONECT   46  109
CONECT   47   48   49
CONECT   48  110  111  112
CONECT   49   50   51  113
CONECT   50  114
CONECT   51  115  116
END

HMDB0035189
     RDKit          3D
Fasciculol E
116119  0  0  0  0  0  0  0  0999 V2000
   13.4617    2.6601   -1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4107    1.7193   -2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    0.8854   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    1.0020   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052   -0.1410   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405   -0.7758   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339   -1.7822    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -1.2082   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   -0.1792   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -1.9352    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.3922    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -1.6078    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    0.0501    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.2547    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.3930    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.6684    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.3114    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.1568    2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.9553    2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1351    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.9424    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.1009    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.3768    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.0355   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.6063   -1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.6478   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -1.3659   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.3694    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.7222    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.2559   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.8833   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.2330   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.4556   -2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.2525   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.1800   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    1.1247   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    2.0030    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    3.3561    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.2459   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -0.1991    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870    0.4860   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.2251   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5085    0.5093   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0865   -0.8259    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6498    1.3868    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3504    1.1286   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    0.9746   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.2073    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -0.2082    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -1.4221    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.1875    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    3.2953   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    3.3260   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3678    2.0596   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858   -0.9326   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    0.3053   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655   -0.0043    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -2.4045    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -2.5254   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055   -1.6387    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524   -2.9981    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -2.0275    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -0.7103    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    0.6806    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    0.4764    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.6837    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.0085    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.7409    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2061    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0901    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.7423    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.6348    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.8666    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0049   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.6158   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.1957   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3928   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -2.4578   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -2.8094    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -2.7173    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -3.5685    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -1.3020   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -2.1662   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.3055   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    2.4472   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.0362   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.0905   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.5129   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.1778   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261    0.5445   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -0.8062   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.2133   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.5720   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    1.6510    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216    1.9311    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    3.5280   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -0.8233   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -0.8879    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2850    0.0982    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -1.2864    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7976    1.5056   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -1.1878   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1158   -1.0249    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6520   -1.6527   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1827   -0.8126   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371    2.4123    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0760    0.9037    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7104    1.4596    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3983    0.5644   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324    2.1480    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    3.1532    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    2.3080    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.2320    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.1511    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.0410    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.7133    2.0788 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 51116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,16-Dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoic acid	Generator

Chemical Formula

C₃₉H₆₅NO₁₁

Average Molecular Weight

723.9335

Monoisotopic Molecular Weight

723.455761927

IUPAC Name

4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

Traditional Name

4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

CAS Registry Number

65694-20-4

SMILES

COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C39H65NO11/c1-35(2)29-11-10-26-27(17-31(46)39(7)25(13-14-38(26,39)6)22(21-41)9-12-30(45)36(3,4)49)37(29,5)18-28(44)34(35)51-32(47)16-23(42)15-24(43)19-40-20-33(48)50-8/h22-23,25,28-31,34,40-42,44-46,49H,9-21H2,1-8H3

InChI Key

SSGYYGXYMFWIQF-UHFFFAOYSA-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
Pentahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Steroid ester
12-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Steroid
Alpha-amino acid ester
Alpha-amino acid or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Beta-hydroxy ketone
Cyclic alcohol
Methyl ester
Tertiary alcohol
Alpha-aminoketone
Ketone
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Polyol
Secondary aliphatic amine
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035189)

Cellular substructure

Extracellular (HMDB: HMDB0035189)
Cytoplasm (HMDB: HMDB0035189)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035189)

Source

Endogenous

Endogenous (HMDB: HMDB0035189)

Plant

Plant (HMDB: HMDB0035189)

Animal

Animal (HMDB: HMDB0035189)

Exogenous

Food

Food (HMDB: HMDB0035189)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035189)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035189)

Cellular process

Cell signaling (HMDB: HMDB0035189)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035189)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035189)

Nutrient

Nutrient (HMDB: HMDB0035189)

Indirect biological role

Mycotoxin (HMDB: HMDB0035189)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035189)

Emulsifier (HMDB: HMDB0035189)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	2.35	ALOGPS
logP	1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	4.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.08 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	190.17 m³·mol⁻¹	ChemAxon
Polarizability	80.99 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
DarkChem	[M+H]+	265.32	31661259
DarkChem	[M-H]-	248.721	31661259
DeepCCS	[M-2H]-	289.726	30932474
DeepCCS	[M+Na]+	264.049	30932474
AllCCS	[M+H]+	259.4	32859911
AllCCS	[M+H-H2O]+	259.1	32859911
AllCCS	[M+NH4]+	259.7	32859911
AllCCS	[M+Na]+	259.7	32859911
AllCCS	[M-H]-	245.2	32859911
AllCCS	[M+Na-2H]-	251.1	32859911
AllCCS	[M+HCOO]-	257.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fasciculol E	COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C	3596.6	Standard polar	33892256
Fasciculol E	COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C	4406.1	Standard non polar	33892256
Fasciculol E	COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C	5365.7	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 - Fasciculol E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol E GC-MS (TMS_2_16) - 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 - Fasciculol E 10V, Positive-QTOF	splash10-052r-0100209500-d1534c95a25ea5d3f049	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 20V, Positive-QTOF	splash10-000i-0210319100-66ccb66541aa20c68bbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 40V, Positive-QTOF	splash10-0ukd-6500927000-6ac9af5ff3386ea2f316	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 10V, Negative-QTOF	splash10-0fkc-1320137900-81dd4a1d9f50ecfc7f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 20V, Negative-QTOF	splash10-000i-4920555500-f05106d85584f276f20e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 40V, Negative-QTOF	splash10-052r-9520730000-8c36bffc337cdbe61cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 10V, Positive-QTOF	splash10-000i-0100129200-e7615246531abbaa16c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 20V, Positive-QTOF	splash10-0aor-3300439200-17902756e59a010f98da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 40V, Positive-QTOF	splash10-0006-9101200000-a3bf8515c0b1052a2850	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 10V, Negative-QTOF	splash10-00di-0400009000-2963359c52c5f214d46d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 20V, Negative-QTOF	splash10-052r-4600892100-e8bd4fe5c5367bfd5aca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol E 40V, Negative-QTOF	splash10-0a4i-7900210000-ccbb37b14d38ca8895f2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013835

KNApSAcK ID

C00034513

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

131751680

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 Fasciculol E (HMDB0035189)

MOL for HMDB0035189 (Fasciculol E)

3D MOL for HMDB0035189 (Fasciculol E)

3D SDF for HMDB0035189 (Fasciculol E)

3D-SDF for HMDB0035189 (Fasciculol E)

PDB for HMDB0035189 (Fasciculol E)

3D PDB for HMDB0035189 (Fasciculol E)

SMILES for HMDB0035189 (Fasciculol E)

INCHI for HMDB0035189 (Fasciculol E)

Structure for HMDB0035189 (Fasciculol E)

3D Structure for HMDB0035189 (Fasciculol E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra