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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:27:53 UTC

Update Date

2021-09-23 21:27:54 UTC

HMDB ID

HMDB0302885

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-feruloyl-triglucoside

Description

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

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


  Mrv0541 02241220372D          

 68 73  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.7943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2071   -1.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5021   -0.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5205    0.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2440    0.4588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7607   -3.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0463   -3.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3318   -3.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3318   -2.4599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6173   -3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -4.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4752   -3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4752   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897   -2.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032   -2.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6176   -2.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6176   -3.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9032   -4.1393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1887   -3.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1887   -2.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4742   -2.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742   -4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032   -4.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3321   -4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3321   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -2.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4756   -5.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1900   -5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1900   -6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4756   -7.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7611   -6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7611   -5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4756   -4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7611   -4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7611   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4756   -2.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4756   -7.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3322   -6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 29  1  0  0  0  0
  2 43  1  0  0  0  0
  9 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 30  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  1  0  0  0
 28 31  1  0  0  0  0
 37 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
 54 55  1  0  0  0  0
 64 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 59 66  1  0  0  0  0
 60 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

HMDB0302885
     RDKit          3D
Kaempferol 3-feruloyl-triglucoside
118123  0  0  0  0  0  0  0  0999 V2000
    5.8148    1.6597    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.9559    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.1503    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.0512    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.7106   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.8121   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -0.2118    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.4090    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.1671    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.2011    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.5889   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.6324   -0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2888   -1.2882   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.9359    0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7219   -1.0688    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.4710    0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5239    0.4225   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.3808   -0.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5841    2.5703    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.6936    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1573    1.5839   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.4006   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.3340   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.5455   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -0.4449   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -2.4098    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.5220    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -0.5756   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.7338   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.1373   -1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4541   -1.0720   -0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.5858    0.2772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6933   -1.7434    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.7061    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -1.0879    0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4796   -0.1473    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3169    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0013    1.5267    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    2.5219    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075   -0.7245    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7748   -0.7353    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -2.0532    1.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3019   -2.1840    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -2.0411   -0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9517   -1.5148   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.6443   -0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5782    1.7581    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.8696   -1.7887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1238    0.5920   -2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.0022   -2.2296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7201    0.4829   -3.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.3572   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.3812   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    1.2985   -2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.3143   -3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    3.4618   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    4.5104   -4.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    3.5805   -2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.5491   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    0.4336    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -0.4366    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087   -0.3577    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -1.2570    3.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.1543    4.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -2.2530    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -2.3689    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -3.3481    2.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -1.4446    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    2.3123    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.2808    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.9402    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.6055    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.4447   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4283    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -2.4539   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -2.1634    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.4272   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -1.6044    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -0.4229    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    0.8208    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    1.3028   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    1.6577   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220372D          

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 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302885

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O.OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16.C16H20O9/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9;1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2;2-6,11,13-17,19-22H,7H2,1H3/b;5-3+/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+;11-,13-,14+,15-,16-/m11/s1

> <INCHI_KEY>
UXCCDKZCOZHDSR-ICFZQDQRSA-N

> <FORMULA>
C43H50O25

> <MOLECULAR_WEIGHT>
966.8421

> <EXACT_MASS>
966.26411715

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.507963152453144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.6121056200000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142681458452

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889538519376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828816

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.7079

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302885
     RDKit          3D
Kaempferol 3-feruloyl-triglucoside
118123  0  0  0  0  0  0  0  0999 V2000
    5.8148    1.6597    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.9559    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   49  C   UNK     0     -19.019  -5.417   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -17.685  -4.647   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.685  -7.727   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -20.353  -9.267   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -23.020  -7.727   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -23.020  -4.647   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -24.354  -5.417   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -27.021 -10.037   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.355 -10.807   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.355 -12.347   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -27.021 -13.117   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -25.687 -12.347   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -25.687 -10.807   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -27.021  -8.497   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.687  -7.727   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.687  -6.187   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -27.021  -5.417   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -27.021 -14.657   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -24.354 -13.117   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -23.020 -12.347   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   25                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   29                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   30                                                  
CONECT   24   19   23   25                                                  
CONECT   25    9   24                                                       
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   20   31                                                       
CONECT   29   16                                                            
CONECT   30   23                                                            
CONECT   31   28   37                                                       
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   44   48   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45   55                                                       
CONECT   55   54   64                                                       
CONECT   56   57   61   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   56                                                       
CONECT   62   56   63                                                       
CONECT   63   62   64                                                       
CONECT   64   55   63   65                                                  
CONECT   65   64                                                            
CONECT   66   59                                                            
CONECT   67   60   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

COMPND    HMDB0302885
HETATM    1  C1  UNL     1       5.815   1.660   2.145  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.414   0.956   1.075  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.682   0.150   0.225  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.307   0.051   0.458  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.490  -0.711  -0.313  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.066  -0.812  -0.070  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.407  -0.212   0.881  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.060  -0.409   1.012  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.669   0.167   1.919  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.730  -1.201   0.163  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.013  -1.589  -0.028  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.053  -0.632  -0.505  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.289  -1.288  -0.634  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.192  -0.936   0.340  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.722  -1.069   1.631  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.661   0.471   0.050  1.00  0.00           C  
HETATM   17  O6  UNL     1      -6.524   0.422  -1.028  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.495   1.381  -0.181  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.584   2.570   0.539  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.164   0.694   0.119  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.157   1.584  -0.264  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.078  -1.401  -1.361  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.423  -1.334  -1.629  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.221  -0.545  -0.818  1.00  0.00           C  
HETATM   25  O9  UNL     1       7.585  -0.445  -1.047  1.00  0.00           O  
HETATM   26  O10 UNL     1       2.599  -2.410   0.638  1.00  0.00           O  
HETATM   27  C17 UNL     1       3.456  -1.522   0.572  1.00  0.00           C  
HETATM   28  C18 UNL     1       3.418  -0.576  -0.467  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.375  -0.734  -1.343  1.00  0.00           O  
HETATM   30  C19 UNL     1       1.099  -0.137  -1.085  1.00  0.00           C  
HETATM   31  O12 UNL     1       0.454  -1.072  -0.225  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.756  -0.586   0.277  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.693  -1.743   0.250  1.00  0.00           C  
HETATM   34  O13 UNL     1      -2.939  -1.706   0.656  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.988  -1.088   0.125  1.00  0.00           C  
HETATM   36  O14 UNL     1      -4.480  -0.147   1.063  1.00  0.00           O  
HETATM   37  C23 UNL     1      -5.739   0.317   0.741  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.001   1.527   1.638  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.073   2.522   1.439  1.00  0.00           O  
HETATM   40  C25 UNL     1      -6.808  -0.724   1.087  1.00  0.00           C  
HETATM   41  O16 UNL     1      -7.775  -0.735   0.098  1.00  0.00           O  
HETATM   42  C26 UNL     1      -6.058  -2.053   1.113  1.00  0.00           C  
HETATM   43  O17 UNL     1      -5.302  -2.184   2.259  1.00  0.00           O  
HETATM   44  C27 UNL     1      -5.172  -2.041  -0.123  1.00  0.00           C  
HETATM   45  O18 UNL     1      -5.952  -1.515  -1.148  1.00  0.00           O  
HETATM   46  C28 UNL     1      -1.231   0.644  -0.332  1.00  0.00           C  
HETATM   47  O19 UNL     1      -0.578   1.758   0.330  1.00  0.00           O  
HETATM   48  C29 UNL     1      -0.985   0.870  -1.789  1.00  0.00           C  
HETATM   49  O20 UNL     1      -2.124   0.592  -2.548  1.00  0.00           O  
HETATM   50  C30 UNL     1       0.183   0.002  -2.230  1.00  0.00           C  
HETATM   51  O21 UNL     1       0.720   0.483  -3.419  1.00  0.00           O  
HETATM   52  C31 UNL     1       4.366   0.357  -0.495  1.00  0.00           C  
HETATM   53  C32 UNL     1       4.415   1.381  -1.535  1.00  0.00           C  
HETATM   54  C33 UNL     1       3.771   1.299  -2.722  1.00  0.00           C  
HETATM   55  C34 UNL     1       3.795   2.314  -3.638  1.00  0.00           C  
HETATM   56  C35 UNL     1       4.495   3.462  -3.358  1.00  0.00           C  
HETATM   57  O22 UNL     1       4.534   4.510  -4.278  1.00  0.00           O  
HETATM   58  C36 UNL     1       5.166   3.581  -2.159  1.00  0.00           C  
HETATM   59  C37 UNL     1       5.128   2.549  -1.251  1.00  0.00           C  
HETATM   60  O23 UNL     1       5.342   0.434   0.422  1.00  0.00           O  
HETATM   61  C38 UNL     1       5.387  -0.437   1.391  1.00  0.00           C  
HETATM   62  C39 UNL     1       6.409  -0.358   2.351  1.00  0.00           C  
HETATM   63  C40 UNL     1       6.487  -1.257   3.384  1.00  0.00           C  
HETATM   64  O24 UNL     1       7.521  -1.154   4.332  1.00  0.00           O  
HETATM   65  C41 UNL     1       5.536  -2.253   3.469  1.00  0.00           C  
HETATM   66  C42 UNL     1       4.524  -2.369   2.558  1.00  0.00           C  
HETATM   67  O25 UNL     1       3.550  -3.348   2.601  1.00  0.00           O  
HETATM   68  C43 UNL     1       4.459  -1.445   1.512  1.00  0.00           C  
HETATM   69  H1  UNL     1       6.589   2.312   2.582  1.00  0.00           H  
HETATM   70  H2  UNL     1       4.981   2.281   1.739  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.442   0.940   2.916  1.00  0.00           H  
HETATM   72  H4  UNL     1       3.890   0.606   1.286  1.00  0.00           H  
HETATM   73  H5  UNL     1       1.485  -1.445  -0.736  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.923   0.428   1.575  1.00  0.00           H  
HETATM   75  H7  UNL     1      -1.963  -2.454  -0.784  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.415  -2.163   0.895  1.00  0.00           H  
HETATM   77  H9  UNL     1      -2.785  -0.427  -1.598  1.00  0.00           H  
HETATM   78  H10 UNL     1      -6.070  -1.604   0.231  1.00  0.00           H  
HETATM   79  H11 UNL     1      -5.126  -0.423   2.259  1.00  0.00           H  
HETATM   80  H12 UNL     1      -6.209   0.821   0.935  1.00  0.00           H  
HETATM   81  H13 UNL     1      -6.640   1.303  -1.469  1.00  0.00           H  
HETATM   82  H14 UNL     1      -4.489   1.658  -1.255  1.00  0.00           H  
HETATM   83  H15 UNL     1      -5.523   2.854   0.676  1.00  0.00           H  
HETATM   84  H16 UNL     1      -3.139   0.601   1.218  1.00  0.00           H  
HETATM   85  H17 UNL     1      -2.465   2.037  -1.098  1.00  0.00           H  
HETATM   86  H18 UNL     1       3.456  -2.023  -2.003  1.00  0.00           H  
HETATM   87  H19 UNL     1       5.885  -1.870  -2.446  1.00  0.00           H  
HETATM   88  H20 UNL     1       7.998  -0.953  -1.814  1.00  0.00           H  
HETATM   89  H21 UNL     1       1.262   0.736  -0.436  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.539  -0.345   1.379  1.00  0.00           H  
HETATM   91  H23 UNL     1      -1.133  -2.564   0.859  1.00  0.00           H  
HETATM   92  H24 UNL     1      -1.622  -2.140  -0.842  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.882  -0.539  -0.811  1.00  0.00           H  
HETATM   94  H26 UNL     1      -5.848   0.655  -0.303  1.00  0.00           H  
HETATM   95  H27 UNL     1      -7.025   1.937   1.461  1.00  0.00           H  
HETATM   96  H28 UNL     1      -5.999   1.168   2.694  1.00  0.00           H  
HETATM   97  H29 UNL     1      -4.645   2.728   2.308  1.00  0.00           H  
HETATM   98  H30 UNL     1      -7.247  -0.498   2.082  1.00  0.00           H  
HETATM   99  H31 UNL     1      -8.255  -1.581   0.008  1.00  0.00           H  
HETATM  100  H32 UNL     1      -6.787  -2.884   0.973  1.00  0.00           H  
HETATM  101  H33 UNL     1      -5.667  -1.656   3.015  1.00  0.00           H  
HETATM  102  H34 UNL     1      -4.829  -3.048  -0.366  1.00  0.00           H  
HETATM  103  H35 UNL     1      -5.438  -1.627  -2.000  1.00  0.00           H  
HETATM  104  H36 UNL     1      -2.329   0.867  -0.179  1.00  0.00           H  
HETATM  105  H37 UNL     1      -1.071   2.544  -0.013  1.00  0.00           H  
HETATM  106  H38 UNL     1      -0.648   1.923  -1.953  1.00  0.00           H  
HETATM  107  H39 UNL     1      -2.615   1.449  -2.640  1.00  0.00           H  
HETATM  108  H40 UNL     1      -0.307  -1.010  -2.440  1.00  0.00           H  
HETATM  109  H41 UNL     1       0.405   1.421  -3.514  1.00  0.00           H  
HETATM  110  H42 UNL     1       3.257   0.403  -2.977  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.258   2.227  -4.604  1.00  0.00           H  
HETATM  112  H44 UNL     1       5.217   4.610  -4.991  1.00  0.00           H  
HETATM  113  H45 UNL     1       5.725   4.495  -1.933  1.00  0.00           H  
HETATM  114  H46 UNL     1       5.671   2.666  -0.300  1.00  0.00           H  
HETATM  115  H47 UNL     1       7.125   0.458   2.219  1.00  0.00           H  
HETATM  116  H48 UNL     1       8.206  -0.416   4.251  1.00  0.00           H  
HETATM  117  H49 UNL     1       5.600  -2.971   4.294  1.00  0.00           H  
HETATM  118  H50 UNL     1       3.623  -4.016   3.384  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   72
CONECT    5    6   22   22
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   75   76
CONECT   12   13   20   77
CONECT   13   14
CONECT   14   15   16   78
CONECT   15   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   20   82
CONECT   19   83
CONECT   20   21   84
CONECT   21   85
CONECT   22   23   86
CONECT   23   24   24   87
CONECT   24   25
CONECT   25   88
CONECT   26   27   27
CONECT   27   28   68
CONECT   28   29   52   52
CONECT   29   30
CONECT   30   31   50   89
CONECT   31   32
CONECT   32   33   46   90
CONECT   33   34   91   92
CONECT   34   35
CONECT   35   36   44   93
CONECT   36   37
CONECT   37   38   40   94
CONECT   38   39   95   96
CONECT   39   97
CONECT   40   41   42   98
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45  102
CONECT   45  103
CONECT   46   47   48  104
CONECT   47  105
CONECT   48   49   50  106
CONECT   49  107
CONECT   50   51  108
CONECT   51  109
CONECT   52   53   60
CONECT   53   54   54   59
CONECT   54   55  110
CONECT   55   56   56  111
CONECT   56   57   58
CONECT   57  112
CONECT   58   59   59  113
CONECT   59  114
CONECT   60   61
CONECT   61   62   62   68
CONECT   62   63  115
CONECT   63   64   65   65
CONECT   64  116
CONECT   65   66  117
CONECT   66   67   68   68
CONECT   67  118
END

HMDB0302885
     RDKit          3D
Kaempferol 3-feruloyl-triglucoside
118123  0  0  0  0  0  0  0  0999 V2000
    5.8148    1.6597    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.9559    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.1503    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.0512    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.7106   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.8121   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -0.2118    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.4090    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.1671    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.2011    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.5889   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.6324   -0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2888   -1.2882   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.9359    0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7219   -1.0688    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.4710    0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5239    0.4225   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.3808   -0.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5841    2.5703    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.6936    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1573    1.5839   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.4006   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -1.3340   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.5455   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -0.4449   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4564   -1.5220    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -0.5756   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.7338   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.1373   -1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4541   -1.0720   -0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6933   -1.7434    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.7061    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -1.0879    0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7387    0.3169    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0013    1.5267    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    2.5219    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075   -0.7245    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7748   -0.7353    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -2.0532    1.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3019   -2.1840    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -2.0411   -0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9517   -1.5148   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5782    1.7581    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1238    0.5920   -2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7201    0.4829   -3.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4153    1.3812   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4949    3.4618   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2573    0.4033   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    2.2273   -4.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    4.6105   -4.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.4950   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.6664   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.4580    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5998   -2.9706    4.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -4.0159    3.3835 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
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₅₀O₂₅

Average Molecular Weight

966.8421

Monoisotopic Molecular Weight

966.26411715

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O.OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16.C16H20O9/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9;1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2;2-6,11,13-17,19-22H,7H2,1H3/b;5-3+/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+;11-,13-,14+,15-,16-/m11/s1

InChI Key

UXCCDKZCOZHDSR-ICFZQDQRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Cinnamic acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302885)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

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	-1.6	ChemAxon
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.51 Å³	ChemAxon
Number of Rings	7	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]+	283.719	32859911
AllCCS	[M+H-H2O]+	284.186	32859911
AllCCS	[M+Na]+	283.089	32859911
AllCCS	[M+NH4]+	283.237	32859911
AllCCS	[M-H]-	276.676	32859911
AllCCS	[M+Na-2H]-	281.868	32859911
AllCCS	[M+HCOO]-	287.581	32859911
DeepCCS	[M+H]+	281.706	30932474
DeepCCS	[M-H]-	279.983	30932474
DeepCCS	[M-2H]-	314.016	30932474
DeepCCS	[M+Na]+	287.924	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2182.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.4 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	612.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	507.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	879.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	366.9 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	2103.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	492.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	148.7 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	446.6 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 - Kaempferol 3-feruloyl-triglucoside 10V, Positive-QTOF	splash10-014i-0000000009-69af869b9a852347e011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 20V, Positive-QTOF	splash10-014i-0000000009-69af869b9a852347e011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 40V, Positive-QTOF	splash10-014i-0000000009-69af869b9a852347e011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 10V, Negative-QTOF	splash10-014i-0000000009-485aadb79dfc3572a233	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 20V, Negative-QTOF	splash10-014i-0000000009-485aadb79dfc3572a233	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 40V, Negative-QTOF	splash10-014i-0000000009-485aadb79dfc3572a233	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 10V, Positive-QTOF	splash10-000i-0090002000-ad3a3f348911592bbc78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 20V, Positive-QTOF	splash10-03e0-0090009000-44f74805e800438ba137	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 10V, Negative-QTOF	splash10-0a4i-0000009000-ca3de2148f610274d38f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 20V, Negative-QTOF	splash10-0a4i-0050009000-e16b0b6b52763e1336e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-feruloyl-triglucoside 40V, Negative-QTOF	splash10-001i-0090000000-a468087f26d50558521a	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

FDB006680

KNApSAcK ID

Not Available

Chemspider ID

59696409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-feruloyl-triglucoside (HMDB0302885)

MOL for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

3D MOL for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

3D SDF for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

3D-SDF for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

PDB for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

3D PDB for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

SMILES for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

INCHI for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

Structure for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

3D Structure for HMDB0302885 (Kaempferol 3-feruloyl-triglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra