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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:38:36 UTC

Update Date

2021-09-22 16:38:36 UTC

HMDB ID

HMDB0301722

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2,2'-Triferuloylgentiobiose

Description

1,2,2'-triferuloylgentiobiose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1,2,2'-triferuloylgentiobiose is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,2'-triferuloylgentiobiose can be found in broccoli, which makes 1,2,2'-triferuloylgentiobiose a potential biomarker for the consumption of this food product.

Structure

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

Structure #1
  Mrv0541 02241212082D          

 62 66  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4665    0.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -5.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -5.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 62  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 47  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 56  1  6  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 60  1  0  0  0  0
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 52 53  1  0  0  0  0
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 53 54  2  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0301722
     RDKit          3D
1,2,2'-Triferuloylgentiobiose
108112  0  0  0  0  0  0  0  0999 V2000
    3.3339    6.9885    6.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    5.7742    6.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    4.6565    5.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    4.5983    4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.4095    4.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    3.4072    2.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.3422    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.1583    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.9300    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.0289    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.6486   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3599    2.8547   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.5971   -2.9211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9739    1.5354   -4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.1408   -4.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.5059   -4.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9348   -0.9316   -5.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -2.2183   -5.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6631   -2.5828   -6.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.7191   -7.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -3.2871   -4.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2142   -4.4114   -4.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.9182   -3.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7336   -2.9516   -3.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.5566   -3.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471   -1.6853   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -1.3424   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9375   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.4316   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.0761    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.1066    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -0.6915    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.6700    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -1.0503    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.0288    2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.4687    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -1.8265   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -2.2681   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -1.4831    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.2372   -2.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0706    0.0594   -2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    2.3337   -2.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9334    3.3553   -3.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    2.9384   -1.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1050    2.1762   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    2.5721    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    3.7354    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    1.6417    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7501   -4.0286    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -4.2618    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -1.8138    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.3014    4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    2.3305    6.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    3.4876    6.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    3.5523    7.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    7.6138    7.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    7.6768    5.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    6.9916    7.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    5.4722    3.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    4.3364    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.4097    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.4884   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.9274   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    2.0774   -5.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.8582   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.3247   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.3348   -4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.4338   -7.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.6424   -6.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.5506   -6.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -3.6627   -5.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -4.3880   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -3.6995   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.9151   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.2245   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.7907   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.7267    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.4031    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -0.3449    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   -1.2992    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078   -2.7542   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -1.4220   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533   -3.0468   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.8096   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9804   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.6921   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    1.9350   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    3.0207   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    3.9614   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    1.9047    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.1820    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5233    0.3899    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205   -1.4520    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -4.6015    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.8096    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.9732    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -5.3739    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -1.9156    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.3323    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.4260    6.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    2.7776    8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 13 40  1  0
 40 41  1  0
 40 42  1  0
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 46 47  2  0
 46 48  1  0
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 53 55  1  0
 55 56  1  0
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 59 60  1  0
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 61  3  1  0
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 39 31  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  6 67  1  0
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 11 69  1  1
 13 70  1  1
 14 71  1  0
 14 72  1  0
 16 73  1  1
 18 74  1  1
 19 75  1  0
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 20 77  1  0
 21 78  1  6
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 52100  1  0
 54101  1  0
 57102  1  0
 57103  1  0
 57104  1  0
 58105  1  0
 59106  1  0
 60107  1  0
 62108  1  0
M  END

Structure #1
  Mrv0541 02241212082D          

 62 66  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4665    0.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -5.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -5.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 62  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 47  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 56  1  6  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 60  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 58  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301722

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+/t30-,31-,35-,36-,37+,38+,39-,40-,41-,42+/m1/s1

> <INCHI_KEY>
KHUQBGCNTVZZRF-BQCRRWLHSA-N

> <FORMULA>
C42H46O20

> <MOLECULAR_WEIGHT>
870.8026

> <EXACT_MASS>
870.258243912

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.67580230962548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.014587528333333

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.8667596244269

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390065358951698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

> <JCHEM_POLAR_SURFACE_AREA>
296.11999999999995

> <JCHEM_REFRACTIVITY>
212.37210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301722
     RDKit          3D
1,2,2'-Triferuloylgentiobiose
108112  0  0  0  0  0  0  0  0999 V2000
    3.3339    6.9885    6.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    5.7742    6.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    4.6565    5.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    4.5983    4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.4095    4.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    3.4072    2.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.3422    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.1583    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.9300    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.0289    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.6486   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3599    2.8547   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.5971   -2.9211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9739    1.5354   -4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.1408   -4.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.5059   -4.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9348   -0.9316   -5.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -2.2183   -5.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6631   -2.5828   -6.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.7191   -7.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -3.2871   -4.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2142   -4.4114   -4.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.9182   -3.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7336   -2.9516   -3.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.5566   -3.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471   -1.6853   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -1.3424   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9375   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.4316   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.0761    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.1066    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -0.6915    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.6700    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -1.0503    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.0288    2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.4687    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -1.8265   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -2.2681   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -1.4831    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.2372   -2.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0706    0.0594   -2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    2.3337   -2.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9334    3.3553   -3.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    2.9384   -1.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1050    2.1762   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    2.5721    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    3.7354    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    1.6417    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.4095    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -0.6224    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360   -0.5193    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -1.5359    4.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -2.7005    4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799   -3.7524    5.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -2.8436    3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.0286    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -4.2618    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -1.8138    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.3014    4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    2.3305    6.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    3.4876    6.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    3.5523    7.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    7.6138    7.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    7.6768    5.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    6.9916    7.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    5.4722    3.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    4.3364    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.4097    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.4884   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.9274   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    2.0774   -5.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.8582   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.3247   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.3348   -4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.4338   -7.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.6424   -6.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.5506   -6.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -3.6627   -5.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -4.3880   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -3.6995   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.9151   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.2245   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.7907   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.7267    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.4031    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -0.3449    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   -1.2992    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078   -2.7542   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -1.4220   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533   -3.0468   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.8096   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9804   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.6921   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    1.9350   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    3.0207   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    3.9614   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    1.9047    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.1820    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5233    0.3899    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205   -1.4520    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -4.6015    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.8096    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.9732    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -5.3739    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -1.9156    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.3323    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.4260    6.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    2.7776    8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 13 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
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 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  0
  5 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61  3  1  0
 44 11  1  0
 58 50  1  0
 25 16  1  0
 39 31  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
 11 69  1  1
 13 70  1  1
 14 71  1  0
 14 72  1  0
 16 73  1  1
 18 74  1  1
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  6
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 23 80  1  1
 24 81  1  0
 25 82  1  1
 29 83  1  0
 30 84  1  0
 32 85  1  0
 33 86  1  0
 35 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  6
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 42 94  1  1
 43 95  1  0
 44 96  1  6
 48 97  1  0
 49 98  1  0
 51 99  1  0
 52100  1  0
 54101  1  0
 57102  1  0
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 57104  1  0
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 59106  1  0
 60107  1  0
 62108  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.193   1.645   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.662   1.808   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.245   0.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.380  -0.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.911  -1.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.818   0.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.536  -2.415   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.613   1.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.378   1.449   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.258   0.367   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.053   1.686   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.593   1.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.337   0.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.542  -1.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.002  -0.981   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.287  -2.358   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.388   2.975   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.349   0.075   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.041  -6.833   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.704  -6.067   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.699  -4.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.363  -3.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.358  -2.222   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.021  -1.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.016   0.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.680   0.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.675   2.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.689  -1.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.025  -2.213   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.030  -3.753   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.366  -4.518   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.928   2.946   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.561   7.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.462   6.382   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.979   6.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.880   5.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.396   6.127   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.297   5.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.813   5.460   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.715   4.381   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.100   2.890   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.231   4.793   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.011   7.618   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.110   8.697   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.594   8.285   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.692   9.364   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.877   0.279   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.623 -11.908   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.985 -10.411   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.871  -9.349   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.234  -7.852   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.119  -6.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.481  -5.293   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.367  -4.230   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.730  -2.734   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.207  -2.300   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.615  -1.671   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.641  -7.224   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.278  -8.720   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.393  -9.783   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.030 -11.280   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.019  -2.332   0.000  0.00  0.00           O+0
CONECT    1    2    6   41                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   18                                                  
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   16                                                  
CONECT   15   10   14   56                                                  
CONECT   16   14                                                            
CONECT   17   12   32                                                       
CONECT   18    6   26                                                       
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   18   25   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   21   29   31                                                  
CONECT   31   30                                                            
CONECT   32   17                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41    1   40                                                       
CONECT   42   40                                                            
CONECT   43   37   44                                                       
CONECT   44   43   45                                                       
CONECT   45   35   44   46                                                  
CONECT   46   45                                                            
CONECT   47   13                                                            
CONECT   48   49                                                            
CONECT   49   48   50                                                       
CONECT   50   49   51   60                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   15   55                                                       
CONECT   57   55                                                            
CONECT   58   52   59                                                       
CONECT   59   58   60                                                       
CONECT   60   50   59   61                                                  
CONECT   61   60                                                            
CONECT   62    4                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

COMPND    HMDB0301722
HETATM    1  C1  UNL     1       3.334   6.988   6.438  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.934   5.774   6.224  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.433   4.657   5.793  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.729   4.598   4.586  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.182   3.410   4.095  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.450   3.407   2.830  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.029   2.342   2.262  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.758   2.158   1.052  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.073   0.930   0.783  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.208   3.029   0.087  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.905   2.649  -1.039  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.360   2.855  -2.301  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.445   1.597  -2.921  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.974   1.535  -4.331  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.948   0.141  -4.675  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.135  -0.506  -4.195  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.935  -0.932  -5.253  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.323  -2.218  -5.301  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.663  -2.583  -6.769  1.00  0.00           C  
HETATM   20  O7  UNL     1       2.686  -1.719  -7.128  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.409  -3.287  -4.840  1.00  0.00           C  
HETATM   22  O8  UNL     1       1.214  -4.411  -4.522  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.353  -2.918  -3.615  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.734  -2.952  -3.816  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.049  -1.557  -3.140  1.00  0.00           C  
HETATM   26  O10 UNL     1       1.447  -1.685  -2.713  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.839  -1.342  -1.441  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.957  -0.938  -0.637  1.00  0.00           O  
HETATM   29  C18 UNL     1       3.254  -1.432  -1.014  1.00  0.00           C  
HETATM   30  C19 UNL     1       3.607  -1.076   0.202  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.957  -1.107   0.745  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.164  -0.691   2.062  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.443  -0.670   2.578  1.00  0.00           C  
HETATM   34  C23 UNL     1       7.518  -1.050   1.818  1.00  0.00           C  
HETATM   35  O12 UNL     1       8.826  -1.029   2.336  1.00  0.00           O  
HETATM   36  C24 UNL     1       7.329  -1.469   0.497  1.00  0.00           C  
HETATM   37  O13 UNL     1       8.463  -1.827  -0.180  1.00  0.00           O  
HETATM   38  C25 UNL     1       8.441  -2.268  -1.508  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.057  -1.483   0.008  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.934   1.237  -2.866  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.071   0.059  -2.167  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.843   2.334  -2.456  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.933   3.355  -3.400  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.398   2.938  -1.074  1.00  0.00           C  
HETATM   45  O16 UNL     1      -4.105   2.176  -0.140  1.00  0.00           O  
HETATM   46  C30 UNL     1      -5.156   2.572   0.633  1.00  0.00           C  
HETATM   47  O17 UNL     1      -5.592   3.735   0.539  1.00  0.00           O  
HETATM   48  C31 UNL     1      -5.805   1.642   1.591  1.00  0.00           C  
HETATM   49  C32 UNL     1      -5.311   0.409   1.701  1.00  0.00           C  
HETATM   50  C33 UNL     1      -5.819  -0.622   2.580  1.00  0.00           C  
HETATM   51  C34 UNL     1      -6.936  -0.519   3.366  1.00  0.00           C  
HETATM   52  C35 UNL     1      -7.336  -1.536   4.217  1.00  0.00           C  
HETATM   53  C36 UNL     1      -6.617  -2.701   4.307  1.00  0.00           C  
HETATM   54  O18 UNL     1      -6.980  -3.752   5.148  1.00  0.00           O  
HETATM   55  C37 UNL     1      -5.480  -2.844   3.527  1.00  0.00           C  
HETATM   56  O19 UNL     1      -4.750  -4.029   3.623  1.00  0.00           O  
HETATM   57  C38 UNL     1      -3.571  -4.262   2.863  1.00  0.00           C  
HETATM   58  C39 UNL     1      -5.103  -1.814   2.686  1.00  0.00           C  
HETATM   59  C40 UNL     1       1.381   2.301   4.875  1.00  0.00           C  
HETATM   60  C41 UNL     1       2.073   2.331   6.075  1.00  0.00           C  
HETATM   61  C42 UNL     1       2.609   3.488   6.560  1.00  0.00           C  
HETATM   62  O20 UNL     1       3.308   3.552   7.760  1.00  0.00           O  
HETATM   63  H1  UNL     1       2.638   7.614   7.093  1.00  0.00           H  
HETATM   64  H2  UNL     1       3.515   7.677   5.570  1.00  0.00           H  
HETATM   65  H3  UNL     1       4.279   6.992   7.091  1.00  0.00           H  
HETATM   66  H4  UNL     1       1.571   5.472   3.964  1.00  0.00           H  
HETATM   67  H5  UNL     1       0.280   4.336   2.302  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.188   1.410   2.851  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.933   1.488  -0.954  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.875   0.927  -2.287  1.00  0.00           H  
HETATM   71  H9  UNL     1      -1.574   2.077  -5.063  1.00  0.00           H  
HETATM   72  H10 UNL     1       0.093   1.858  -4.354  1.00  0.00           H  
HETATM   73  H11 UNL     1       0.763   0.325  -3.681  1.00  0.00           H  
HETATM   74  H12 UNL     1       2.295  -2.335  -4.767  1.00  0.00           H  
HETATM   75  H13 UNL     1       0.804  -2.434  -7.431  1.00  0.00           H  
HETATM   76  H14 UNL     1       2.014  -3.642  -6.813  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.318  -1.551  -6.389  1.00  0.00           H  
HETATM   78  H16 UNL     1      -0.276  -3.663  -5.637  1.00  0.00           H  
HETATM   79  H17 UNL     1       1.431  -4.388  -3.551  1.00  0.00           H  
HETATM   80  H18 UNL     1      -0.163  -3.700  -2.834  1.00  0.00           H  
HETATM   81  H19 UNL     1      -1.998  -3.915  -3.789  1.00  0.00           H  
HETATM   82  H20 UNL     1      -0.480  -1.224  -2.250  1.00  0.00           H  
HETATM   83  H21 UNL     1       4.017  -1.791  -1.686  1.00  0.00           H  
HETATM   84  H22 UNL     1       2.783  -0.727   0.846  1.00  0.00           H  
HETATM   85  H23 UNL     1       4.307  -0.403   2.634  1.00  0.00           H  
HETATM   86  H24 UNL     1       6.592  -0.345   3.598  1.00  0.00           H  
HETATM   87  H25 UNL     1       9.615  -1.299   1.791  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.508  -2.754  -1.789  1.00  0.00           H  
HETATM   89  H27 UNL     1       8.641  -1.422  -2.212  1.00  0.00           H  
HETATM   90  H28 UNL     1       9.253  -3.047  -1.663  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.918  -1.810  -1.016  1.00  0.00           H  
HETATM   92  H30 UNL     1      -3.199   0.980  -3.933  1.00  0.00           H  
HETATM   93  H31 UNL     1      -2.820  -0.692  -2.762  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.857   1.935  -2.324  1.00  0.00           H  
HETATM   95  H33 UNL     1      -3.760   3.021  -4.314  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.706   3.961  -1.107  1.00  0.00           H  
HETATM   97  H35 UNL     1      -6.641   1.905   2.195  1.00  0.00           H  
HETATM   98  H36 UNL     1      -4.450   0.182   1.062  1.00  0.00           H  
HETATM   99  H37 UNL     1      -7.523   0.390   3.310  1.00  0.00           H  
HETATM  100  H38 UNL     1      -8.220  -1.452   4.832  1.00  0.00           H  
HETATM  101  H39 UNL     1      -6.447  -4.601   5.205  1.00  0.00           H  
HETATM  102  H40 UNL     1      -3.597  -3.810   1.873  1.00  0.00           H  
HETATM  103  H41 UNL     1      -2.665  -3.973   3.465  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.477  -5.374   2.699  1.00  0.00           H  
HETATM  105  H43 UNL     1      -4.203  -1.916   2.070  1.00  0.00           H  
HETATM  106  H44 UNL     1       0.981   1.332   4.558  1.00  0.00           H  
HETATM  107  H45 UNL     1       2.207   1.426   6.674  1.00  0.00           H  
HETATM  108  H46 UNL     1       3.474   2.778   8.355  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5   66
CONECT    5    6   59   59
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   44   69
CONECT   12   13
CONECT   13   14   40   70
CONECT   14   15   71   72
CONECT   15   16
CONECT   16   17   25   73
CONECT   17   18
CONECT   18   19   21   74
CONECT   19   20   75   76
CONECT   20   77
CONECT   21   22   23   78
CONECT   22   79
CONECT   23   24   25   80
CONECT   24   81
CONECT   25   26   82
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   83
CONECT   30   31   84
CONECT   31   32   32   39
CONECT   32   33   85
CONECT   33   34   34   86
CONECT   34   35   36
CONECT   35   87
CONECT   36   37   39   39
CONECT   37   38
CONECT   38   88   89   90
CONECT   39   91
CONECT   40   41   42   92
CONECT   41   93
CONECT   42   43   44   94
CONECT   43   95
CONECT   44   45   96
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49   49   97
CONECT   49   50   98
CONECT   50   51   51   58
CONECT   51   52   99
CONECT   52   53   53  100
CONECT   53   54   55
CONECT   54  101
CONECT   55   56   58   58
CONECT   56   57
CONECT   57  102  103  104
CONECT   58  105
CONECT   59   60  106
CONECT   60   61   61  107
CONECT   61   62
CONECT   62  108
END

HMDB0301722
     RDKit          3D
1,2,2'-Triferuloylgentiobiose
108112  0  0  0  0  0  0  0  0999 V2000
    3.3339    6.9885    6.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    5.7742    6.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    4.6565    5.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    4.5983    4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.4095    4.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    3.4072    2.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.3422    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.1583    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.9300    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.0289    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.6486   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3599    2.8547   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.5971   -2.9211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9739    1.5354   -4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.1408   -4.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.5059   -4.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9348   -0.9316   -5.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -2.2183   -5.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6631   -2.5828   -6.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.7191   -7.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -3.2871   -4.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2142   -4.4114   -4.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.9182   -3.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7336   -2.9516   -3.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.5566   -3.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471   -1.6853   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -1.3424   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9375   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.4316   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.0761    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.1066    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -0.6915    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.6700    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -1.0503    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.0288    2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.4687    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -1.8265   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -2.2681   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -1.4831    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.2372   -2.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0706    0.0594   -2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    2.3337   -2.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9334    3.3553   -3.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    2.9384   -1.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1050    2.1762   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    2.5721    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    3.7354    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    1.6417    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.4095    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -0.6224    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360   -0.5193    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -1.5359    4.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -2.7005    4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799   -3.7524    5.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -2.8436    3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.0286    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -4.2618    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -1.8138    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.3014    4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    2.3305    6.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    3.4876    6.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    3.5523    7.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    7.6138    7.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    7.6768    5.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    6.9916    7.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    5.4722    3.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    4.3364    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.4097    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.4884   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.9274   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    2.0774   -5.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.8582   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.3247   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.3348   -4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.4338   -7.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.6424   -6.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.5506   -6.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -3.6627   -5.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -4.3880   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -3.6995   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.9151   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.2245   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.7907   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.7267    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.4031    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -0.3449    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   -1.2992    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078   -2.7542   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -1.4220   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533   -3.0468   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.8096   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9804   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.6921   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    1.9350   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    3.0207   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    3.9614   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    1.9047    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.1820    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5233    0.3899    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205   -1.4520    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -4.6015    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.8096    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.9732    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -5.3739    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -1.9156    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.3323    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.4260    6.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    2.7776    8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
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 33 34  2  0
 34 35  1  0
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 37 38  1  0
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 13 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
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 48 49  2  0
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 51 52  1  0
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  5 59  2  0
 59 60  1  0
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 61  3  1  0
 44 11  1  0
 58 50  1  0
 25 16  1  0
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  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
 11 69  1  1
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 51 99  1  0
 52100  1  0
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 60107  1  0
 62108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis({[(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-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₀

Average Molecular Weight

870.8026

Monoisotopic Molecular Weight

870.258243912

IUPAC Name

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+/t30-,31-,35-,36-,37+,38+,39-,40-,41-,42+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301722)

Food

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

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
logP	2.76	ALOGPS
logP	3.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	296.12 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	212.37 m³·mol⁻¹	ChemAxon
Polarizability	85.68 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
AllCCS	[M+H]+	280.111	32859911
AllCCS	[M+H-H2O]+	280.312	32859911
AllCCS	[M+Na]+	279.8	32859911
AllCCS	[M+NH4]+	279.876	32859911
AllCCS	[M-H]-	268.917	32859911
AllCCS	[M+Na-2H]-	273.508	32859911
AllCCS	[M+HCOO]-	278.589	32859911
DeepCCS	[M+H]+	259.688	30932474
DeepCCS	[M-H]-	257.964	30932474
DeepCCS	[M-2H]-	291.996	30932474
DeepCCS	[M+Na]+	265.954	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.9039 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3201.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	505.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	488.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	428.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1179.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	606.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1520.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

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 - 1,2,2'-Triferuloylgentiobiose 10V, Positive-QTOF	splash10-0fba-0601129160-32b42942e707f645d8ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 20V, Positive-QTOF	splash10-004j-0904054120-9149cd2ad38558a6f35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 40V, Positive-QTOF	splash10-0fbj-0805159220-4be4fa7c23978133fc5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 10V, Negative-QTOF	splash10-00mo-0822129040-fe556f4eac24cd53a3b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 20V, Negative-QTOF	splash10-002f-0912313110-d0b9f822fb221636da36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 40V, Negative-QTOF	splash10-0006-0900000000-de2e2fbe0eb4601458b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 10V, Positive-QTOF	splash10-004i-0900000040-a1c255ae04e726198f69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 20V, Positive-QTOF	splash10-0002-0900000010-5ff6b165d852056844d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 40V, Positive-QTOF	splash10-0002-0902010110-35c363f40f46d0d0a483	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 10V, Negative-QTOF	splash10-0006-0900002120-d92f623e0ad6dd5051a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 20V, Negative-QTOF	splash10-003s-0900014320-1282d21df9cde0b15aaf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Triferuloylgentiobiose 40V, Negative-QTOF	splash10-0059-0900002110-240e566626f5e373bc91	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000270

KNApSAcK ID

Not Available

Chemspider ID

59696168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101758855

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,2,2'-Triferuloylgentiobiose (HMDB0301722)

MOL for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

3D MOL for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

3D SDF for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

3D-SDF for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

PDB for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

3D PDB for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

SMILES for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

INCHI for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

Structure for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

3D Structure for HMDB0301722 (1,2,2'-Triferuloylgentiobiose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra