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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:11 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030336

Secondary Accession Numbers

HMDB30336

Metabolite Identification

Common Name

2-Feruloyl-1,2'-disinapoylgentiobiose

Description

2-Feruloyl-1,2'-disinapoylgentiobiose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 2-Feruloyl-1,2'-disinapoylgentiobiose is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). 2-Feruloyl-1,2'-disinapoylgentiobiose has also been detected, but not quantified in, brassicas. This could make 2-feruloyl-1,2'-disinapoylgentiobiose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Feruloyl-1,2'-disinapoylgentiobiose.

Structure

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


  Mrv0541 05061305102D          

 66 70  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 14  2  0  0  0  0
 22  8  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 26  2  0  0  0  0
 35 27  1  0  0  0  0
 36 28  2  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 19  1  0  0  0  0
 46 24  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  2  0  0  0  0
 49 34  2  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 39  1  0  0  0  0
 55 40  1  0  0  0  0
 56  1  1  0  0  0  0
 56 25  1  0  0  0  0
 57  2  1  0  0  0  0
 57 26  1  0  0  0  0
 58  3  1  0  0  0  0
 58 27  1  0  0  0  0
 59  4  1  0  0  0  0
 59 28  1  0  0  0  0
 60  5  1  0  0  0  0
 60 29  1  0  0  0  0
 61 20  1  0  0  0  0
 61 43  1  0  0  0  0
 62 30  1  0  0  0  0
 62 43  1  0  0  0  0
 63 31  1  0  0  0  0
 63 44  1  0  0  0  0
 64 33  1  0  0  0  0
 64 41  1  0  0  0  0
 65 32  1  0  0  0  0
 65 42  1  0  0  0  0
 66 34  1  0  0  0  0
 66 44  1  0  0  0  0
M  END

HMDB0030336
     RDKit          3D
2-Feruloyl-1,2'-disinapoylgentiobiose
116120  0  0  0  0  0  0  0  0999 V2000
   -9.8656   -7.1393   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -7.9383   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -7.6435   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577   -6.4906   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -6.2137   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -5.0224   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.1056   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -2.9342    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -2.0690    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -2.6877   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5248    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.6661   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.5557   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.9760   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    0.2483   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    2.2841   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    3.0343   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    4.3209   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    4.8691   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    6.1124   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611    6.6695   -2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4572    5.9317   -3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    6.7991   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    8.0299   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443    6.2994    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    7.0353    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    6.4890    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    5.0733    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -0.5093   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.1409    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.0369    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.6629    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.5021    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.2546    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.4035    3.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.7155    4.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.4459    4.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.6107    3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2670    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.5416    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    3.2503    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.7999    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    1.4918    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.8904   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    2.6175   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    1.4856   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    0.7325   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    0.2713   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571    0.6275   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6371    0.1796   -2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674    0.5325   -3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.3411   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602   -0.6110   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6382   -1.0518   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -0.9716   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018   -1.7715    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0741   -2.1553    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -0.5216   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.6787    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.0593    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -1.9535    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.6733    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -7.1074   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -8.2589   -2.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712   -8.5200   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8174   -9.6894   -2.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4729   -7.1110    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8774   -7.6112    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171   -6.1077   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -5.8309   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -4.8509   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -4.2145    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -0.9335    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.1817   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    2.5716   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    2.6553    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178    4.3376   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    5.6178   -4.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    6.5781   -4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0027    4.9953   -3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069    8.4382   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    5.4258    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    7.0313    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    6.6061    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    4.6521    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.1711    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.0197    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.5552   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.0876    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.3129    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305102D          

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M  END
> <DATABASE_ID>
HMDB0030336

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+

> <INCHI_KEY>
AZUSMVXIHUPOCX-UQYOVKQCSA-N

> <FORMULA>
C44H50O22

> <MOLECULAR_WEIGHT>
930.8546

> <EXACT_MASS>
930.279373284

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
93.6144309447621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.699244996999999

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.459122770074753

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93360873977877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

> <JCHEM_POLAR_SURFACE_AREA>
314.58000000000004

> <JCHEM_REFRACTIVITY>
225.2985000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030336
     RDKit          3D
2-Feruloyl-1,2'-disinapoylgentiobiose
116120  0  0  0  0  0  0  0  0999 V2000
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   -7.1577   -6.4906   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -6.2137   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6319   -4.1056   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5539   -2.6877   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5248    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4453    6.4890    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    5.0733    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2412    4.6521    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.1711    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3748    1.1739    5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3382    2.1261    4.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.5300    3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    3.3032    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    4.1405    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    2.4419    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    1.8223   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    0.4362    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589    1.2436   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    0.8029   -5.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.2829   -4.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488    1.6115   -5.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700   -1.6323   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0494   -2.5699    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601   -2.8780    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648   -1.2236    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -0.8148    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -0.9733    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3191    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -2.5956    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -3.2979   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -6.8985   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042   -8.9699   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360  -10.3140   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   56                                                            
CONECT    2   57                                                            
CONECT    3   58                                                            
CONECT    4   59                                                            
CONECT    5   60                                                            
CONECT    6   10   21                                                       
CONECT    7   11   21                                                       
CONECT    8   12   22                                                       
CONECT    9   13   23                                                       
CONECT   10    6   24                                                       
CONECT   11    7   32                                                       
CONECT   12    8   33                                                       
CONECT   13    9   34                                                       
CONECT   14   21   25                                                       
CONECT   15   22   26                                                       
CONECT   16   22   27                                                       
CONECT   17   23   28                                                       
CONECT   18   23   29                                                       
CONECT   19   30   45                                                       
CONECT   20   31   61                                                       
CONECT   21    6    7   14                                                  
CONECT   22    8   15   16                                                  
CONECT   23    9   17   18                                                  
CONECT   24   10   25   46                                                  
CONECT   25   14   24   56                                                  
CONECT   26   15   35   57                                                  
CONECT   27   16   35   58                                                  
CONECT   28   17   36   59                                                  
CONECT   29   18   36   60                                                  
CONECT   30   19   37   62                                                  
CONECT   31   20   38   63                                                  
CONECT   32   11   47   65                                                  
CONECT   33   12   48   64                                                  
CONECT   34   13   49   66                                                  
CONECT   35   26   27   50                                                  
CONECT   36   28   29   51                                                  
CONECT   37   30   39   52                                                  
CONECT   38   31   40   53                                                  
CONECT   39   37   41   54                                                  
CONECT   40   38   42   55                                                  
CONECT   41   39   43   64                                                  
CONECT   42   40   44   65                                                  
CONECT   43   41   61   62                                                  
CONECT   44   42   63   66                                                  
CONECT   45   19                                                            
CONECT   46   24                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   40                                                            
CONECT   56    1   25                                                       
CONECT   57    2   26                                                       
CONECT   58    3   27                                                       
CONECT   59    4   28                                                       
CONECT   60    5   29                                                       
CONECT   61   20   43                                                       
CONECT   62   30   43                                                       
CONECT   63   31   44                                                       
CONECT   64   33   41                                                       
CONECT   65   32   42                                                       
CONECT   66   34   44                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

COMPND    HMDB0030336
HETATM    1  C1  UNL     1      -9.866  -7.139  -0.039  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.094  -7.938  -0.896  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.811  -7.643  -1.292  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.158  -6.491  -0.858  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.890  -6.214  -1.260  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.166  -5.022  -0.833  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.632  -4.106  -0.033  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.847  -2.934   0.352  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.351  -2.069   1.136  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.554  -2.688  -0.086  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.870  -1.525   0.339  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.394  -0.666  -0.810  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.066   0.556  -0.813  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.841   0.976  -1.862  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.958   0.248  -2.858  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.526   2.284  -1.795  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.386   3.034  -0.726  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.048   4.321  -0.638  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.846   4.869  -1.611  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.455   6.112  -1.455  1.00  0.00           C  
HETATM   21  O6  UNL     1      -7.261   6.669  -2.434  1.00  0.00           O  
HETATM   22  C16 UNL     1      -7.457   5.932  -3.626  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.246   6.799  -0.297  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.823   8.030  -0.093  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.444   6.299   0.734  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.262   7.035   1.893  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.445   6.489   2.909  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.873   5.073   0.524  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.013  -0.509  -0.795  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.540   0.141   0.343  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.971   0.037   0.292  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.572   0.663   1.376  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.943   0.502   1.261  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.408  -0.255   2.326  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.468   0.404   3.514  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.138   0.716   4.153  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.407  -0.446   4.423  1.00  0.00           O  
HETATM   38  C26 UNL     1       4.347   1.611   3.482  1.00  0.00           C  
HETATM   39  O13 UNL     1       5.670   1.267   3.232  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.840   2.542   2.410  1.00  0.00           C  
HETATM   41  O14 UNL     1       2.719   3.250   2.769  1.00  0.00           O  
HETATM   42  C28 UNL     1       3.701   1.800   1.102  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.929   1.492   0.521  1.00  0.00           O  
HETATM   44  C29 UNL     1       5.397   1.890  -0.707  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.645   2.617  -1.400  1.00  0.00           O  
HETATM   46  C30 UNL     1       6.729   1.486  -1.203  1.00  0.00           C  
HETATM   47  C31 UNL     1       7.512   0.733  -0.486  1.00  0.00           C  
HETATM   48  C32 UNL     1       8.833   0.271  -0.862  1.00  0.00           C  
HETATM   49  C33 UNL     1       9.357   0.627  -2.078  1.00  0.00           C  
HETATM   50  C34 UNL     1      10.637   0.180  -2.442  1.00  0.00           C  
HETATM   51  O17 UNL     1      11.167   0.532  -3.658  1.00  0.00           O  
HETATM   52  C35 UNL     1      10.451   1.341  -4.559  1.00  0.00           C  
HETATM   53  C36 UNL     1      11.360  -0.611  -1.584  1.00  0.00           C  
HETATM   54  O18 UNL     1      12.638  -1.052  -1.959  1.00  0.00           O  
HETATM   55  C37 UNL     1      10.848  -0.972  -0.371  1.00  0.00           C  
HETATM   56  O19 UNL     1      11.602  -1.772   0.476  1.00  0.00           O  
HETATM   57  C38 UNL     1      11.074  -2.155   1.751  1.00  0.00           C  
HETATM   58  C39 UNL     1       9.590  -0.522  -0.032  1.00  0.00           C  
HETATM   59  C40 UNL     1      -0.959  -0.679   1.571  1.00  0.00           C  
HETATM   60  O20 UNL     1      -1.889   0.059   2.285  1.00  0.00           O  
HETATM   61  C41 UNL     1      -1.637  -1.954   1.107  1.00  0.00           C  
HETATM   62  O21 UNL     1      -0.843  -2.673   0.222  1.00  0.00           O  
HETATM   63  C42 UNL     1      -5.278  -7.107  -2.104  1.00  0.00           C  
HETATM   64  C43 UNL     1      -5.876  -8.259  -2.563  1.00  0.00           C  
HETATM   65  C44 UNL     1      -7.171  -8.520  -2.139  1.00  0.00           C  
HETATM   66  O22 UNL     1      -7.817  -9.689  -2.586  1.00  0.00           O  
HETATM   67  H1  UNL     1      -9.473  -7.111   1.001  1.00  0.00           H  
HETATM   68  H2  UNL     1     -10.877  -7.611   0.021  1.00  0.00           H  
HETATM   69  H3  UNL     1     -10.017  -6.108  -0.416  1.00  0.00           H  
HETATM   70  H4  UNL     1      -7.687  -5.831  -0.198  1.00  0.00           H  
HETATM   71  H5  UNL     1      -4.140  -4.851  -1.198  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.623  -4.215   0.356  1.00  0.00           H  
HETATM   73  H7  UNL     1      -3.533  -0.933   1.015  1.00  0.00           H  
HETATM   74  H8  UNL     1      -2.620  -1.182  -1.785  1.00  0.00           H  
HETATM   75  H9  UNL     1      -5.126   2.572  -2.647  1.00  0.00           H  
HETATM   76  H10 UNL     1      -3.765   2.655   0.070  1.00  0.00           H  
HETATM   77  H11 UNL     1      -6.018   4.338  -2.526  1.00  0.00           H  
HETATM   78  H12 UNL     1      -6.458   5.618  -4.046  1.00  0.00           H  
HETATM   79  H13 UNL     1      -7.989   6.578  -4.356  1.00  0.00           H  
HETATM   80  H14 UNL     1      -8.003   4.995  -3.401  1.00  0.00           H  
HETATM   81  H15 UNL     1      -7.407   8.438  -0.797  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.727   5.426   3.117  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.723   7.031   3.857  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.360   6.606   2.721  1.00  0.00           H  
HETATM   85  H19 UNL     1      -4.241   4.652   1.303  1.00  0.00           H  
HETATM   86  H20 UNL     1      -0.888   1.171   0.411  1.00  0.00           H  
HETATM   87  H21 UNL     1       1.303  -1.020   0.260  1.00  0.00           H  
HETATM   88  H22 UNL     1       1.384   0.555  -0.624  1.00  0.00           H  
HETATM   89  H23 UNL     1       3.130  -0.088   0.344  1.00  0.00           H  
HETATM   90  H24 UNL     1       3.968  -0.313   4.236  1.00  0.00           H  
HETATM   91  H25 UNL     1       2.375   1.174   5.151  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.524   1.430   3.608  1.00  0.00           H  
HETATM   93  H27 UNL     1       0.533  -0.150   4.774  1.00  0.00           H  
HETATM   94  H28 UNL     1       4.338   2.126   4.466  1.00  0.00           H  
HETATM   95  H29 UNL     1       5.993   0.530   3.778  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.660   3.303   2.251  1.00  0.00           H  
HETATM   97  H31 UNL     1       2.938   4.141   3.149  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.125   2.442   0.414  1.00  0.00           H  
HETATM   99  H33 UNL     1       7.050   1.822  -2.172  1.00  0.00           H  
HETATM  100  H34 UNL     1       7.093   0.436   0.496  1.00  0.00           H  
HETATM  101  H35 UNL     1       8.859   1.244  -2.812  1.00  0.00           H  
HETATM  102  H36 UNL     1       9.573   0.803  -5.001  1.00  0.00           H  
HETATM  103  H37 UNL     1      10.088   2.283  -4.075  1.00  0.00           H  
HETATM  104  H38 UNL     1      11.149   1.612  -5.382  1.00  0.00           H  
HETATM  105  H39 UNL     1      13.170  -1.632  -1.329  1.00  0.00           H  
HETATM  106  H40 UNL     1      10.049  -2.570   1.645  1.00  0.00           H  
HETATM  107  H41 UNL     1      11.760  -2.878   2.234  1.00  0.00           H  
HETATM  108  H42 UNL     1      10.965  -1.224   2.359  1.00  0.00           H  
HETATM  109  H43 UNL     1       9.199  -0.815   0.930  1.00  0.00           H  
HETATM  110  H44 UNL     1      -0.093  -0.973   2.188  1.00  0.00           H  
HETATM  111  H45 UNL     1      -1.436   0.319   3.145  1.00  0.00           H  
HETATM  112  H46 UNL     1      -1.934  -2.596   1.934  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.446  -3.298  -0.270  1.00  0.00           H  
HETATM  114  H48 UNL     1      -4.262  -6.898  -2.435  1.00  0.00           H  
HETATM  115  H49 UNL     1      -5.404  -8.970  -3.228  1.00  0.00           H  
HETATM  116  H50 UNL     1      -7.336 -10.314  -3.202  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   63   63
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   61   73
CONECT   12   13   29   74
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   75
CONECT   17   18   76
CONECT   18   19   19   28
CONECT   19   20   77
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   78   79   80
CONECT   23   24   25
CONECT   24   81
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   82   83   84
CONECT   28   85
CONECT   29   30
CONECT   30   31   59   86
CONECT   31   32   87   88
CONECT   32   33
CONECT   33   34   42   89
CONECT   34   35
CONECT   35   36   38   90
CONECT   36   37   91   92
CONECT   37   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   42   96
CONECT   41   97
CONECT   42   43   98
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   47   99
CONECT   47   48  100
CONECT   48   49   49   58
CONECT   49   50  101
CONECT   50   51   53   53
CONECT   51   52
CONECT   52  102  103  104
CONECT   53   54   55
CONECT   54  105
CONECT   55   56   58   58
CONECT   56   57
CONECT   57  106  107  108
CONECT   58  109
CONECT   59   60   61  110
CONECT   60  111
CONECT   61   62  112
CONECT   62  113
CONECT   63   64  114
CONECT   64   65   65  115
CONECT   65   66
CONECT   66  116
END

HMDB0030336
     RDKit          3D
2-Feruloyl-1,2'-disinapoylgentiobiose
116120  0  0  0  0  0  0  0  0999 V2000
   -9.8656   -7.1393   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -7.9383   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -7.6435   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577   -6.4906   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -6.2137   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -5.0224   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.1056   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -2.9342    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -2.0690    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -2.6877   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5248    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.6661   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.5557   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.9760   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    0.2483   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    2.2841   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    3.0343   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    4.3209   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    4.8691   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    6.1124   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611    6.6695   -2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4572    5.9317   -3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    6.7991   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    8.0299   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443    6.2994    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    7.0353    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    6.4890    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    5.0733    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -0.5093   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.1409    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.0369    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.6629    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.5021    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.2546    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.4035    3.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.7155    4.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.4459    4.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.6107    3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2670    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.5416    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    3.2503    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.7999    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    1.4918    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.8904   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    2.6175   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    1.4856   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    0.7325   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    0.2713   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571    0.6275   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6371    0.1796   -2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674    0.5325   -3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.3411   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602   -0.6110   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6382   -1.0518   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3360  -10.3140   -3.2019 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
2-[(3,4-Dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₄H₅₀O₂₂

Average Molecular Weight

930.8546

Monoisotopic Molecular Weight

930.279373284

IUPAC Name

6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+

InChI Key

AZUSMVXIHUPOCX-UQYOVKQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Styrene
Anisole
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030336)

Cellular substructure

Membrane (HMDB: HMDB0030336)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030336)

Source

Endogenous

Endogenous (HMDB: HMDB0030336)

Plant

Plant (HMDB: HMDB0030336)

Exogenous

Food

Food (HMDB: HMDB0030336)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Brassica

Brassicas (FooDB: FOOD00857)

Process

Not Available

Role

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
Water Solubility	0.053 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	314.58 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	225.3 m³·mol⁻¹	ChemAxon
Polarizability	93.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	285.548	30932474
DeepCCS	[M-H]-	283.703	30932474
DeepCCS	[M-2H]-	317.638	30932474
DeepCCS	[M+Na]+	291.436	30932474
AllCCS	[M+H]+	289.8	32859911
AllCCS	[M+H-H2O]+	290.2	32859911
AllCCS	[M+NH4]+	289.5	32859911
AllCCS	[M+Na]+	289.4	32859911
AllCCS	[M-H]-	283.0	32859911
AllCCS	[M+Na-2H]-	288.0	32859911
AllCCS	[M+HCOO]-	293.5	32859911

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 - 2-Feruloyl-1,2'-disinapoylgentiobiose 10V, Positive-QTOF	splash10-056r-0561030906-ff39962e18253dbdf810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 20V, Positive-QTOF	splash10-056r-0693050502-628f3e139cee230c3e35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 40V, Positive-QTOF	splash10-056r-1986081702-0728a8d0456220bd83c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 10V, Negative-QTOF	splash10-05i3-0592012504-f1224458dc59a7d74c5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 20V, Negative-QTOF	splash10-05i3-0982120401-c4f226ad0f4a19ccb729	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 40V, Negative-QTOF	splash10-05i3-0970000000-1396f82f01fcb66feb9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 10V, Positive-QTOF	splash10-0a7j-0363000289-b26a9c1d40e520082618	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 20V, Positive-QTOF	splash10-056s-0930000011-d53345b6bdeb8cf37ecc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 40V, Positive-QTOF	splash10-054t-1943010051-7ae9678ec754f95273c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 10V, Negative-QTOF	splash10-05i0-0390000102-a8b33c5fc900be915c72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 20V, Negative-QTOF	splash10-0a4j-0641000192-63eb9c3a885ae3130d24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Feruloyl-1,2'-disinapoylgentiobiose 40V, Negative-QTOF	splash10-0a4l-1321000091-8b23f9452827333bf6d2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

513

FooDB ID

FDB002179

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

131751001

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Feruloyl-1,2'-disinapoylgentiobiose (HMDB0030336)

MOL for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

3D MOL for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

3D SDF for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

3D-SDF for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

PDB for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

3D PDB for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

SMILES for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

INCHI for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

Structure for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

3D Structure for HMDB0030336 (2-Feruloyl-1,2'-disinapoylgentiobiose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra