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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:39:26 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037411

Secondary Accession Numbers

HMDB37411

Metabolite Identification

Common Name

Lucenin 2,7-O-rhamnoside

Description

Lucenin 2,7-O-rhamnoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Lucenin 2,7-O-rhamnoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lucenin 2,7-O-rhamnoside has been detected, but not quantified in, a few different foods, such as coffee and coffee products, fats and oils, and tea. This could make lucenin 2,7-O-rhamnoside a potential biomarker for the consumption of these foods.

Structure

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

  Mrv0541 05061309472D          

 53 58  0  0  0  0            999 V2000
   -1.1940    2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    0.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -1.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -3.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    3.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -2.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    3.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    1.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0037411
     RDKit          3D
Lucenin 2,7-O-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -2.3203   -1.7720    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.5581    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5648    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.1106   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.1388   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.6969   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.9984   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4801   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.1780    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    3.1415    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    2.4222    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    3.3031    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    3.9001    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    3.2203   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    4.2088   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    3.2048   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.0053   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.4363   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.8028    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    4.0545    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    2.3706    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    3.1822    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    4.3466    1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.6612    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.3633    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.8732    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.6894    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.2677    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -0.0059    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3442   -0.4713    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.8298    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649   -2.1270    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.3909    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.6611    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.0597    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    0.1946   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.1905   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.4920   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -2.7419   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -3.8821   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -5.1025   -2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.9638   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -2.5573   -4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.2314   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -3.1115   -1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.6040   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.5222    0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -1.6870   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -2.3118   -2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -2.6828   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -3.9278   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -2.9012    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -3.6385    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -1.5131    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3692   -2.8016    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.2665    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.9474    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    2.0343   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    3.8304    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    1.8026    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.7282    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885    3.5489    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    4.8660    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    3.1350   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    5.2115   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    3.4361   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    4.5654    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    3.7643   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    4.8742    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    3.3225    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    2.6905    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.9366    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909    0.1707    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -2.7301    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -1.0600    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.8331    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.8411   -3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7178   -3.9290   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -5.5002   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -4.0785   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.6650   -4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.4355   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -3.1417   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -0.7531   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -2.2399    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.8333   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.3932   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -2.3022   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -3.9920   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.4976    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -4.3770    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  2  0
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 21 22  1  0
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 37 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

  Mrv0541 05061309472D          

 53 58  0  0  0  0            999 V2000
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    0.2349    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3375   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2349    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8052    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    3.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1682    3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3783    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2349   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 37  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 49  1  0  0  0  0
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 46 50  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3

> <INCHI_KEY>
JGKAYWDKUOHFBC-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14682293891212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-4.332676124666666

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.785307826050454

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.939476796720897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126825523253

> <JCHEM_POLAR_SURFACE_AREA>
346.44000000000005

> <JCHEM_REFRACTIVITY>
171.7321

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037411
     RDKit          3D
Lucenin 2,7-O-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -2.3203   -1.7720    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.5581    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5648    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.1106   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7704    1.9984   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4801   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.1780    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    3.1415    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    2.4222    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    3.3031    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    3.9001    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6374    4.2088   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    3.2048   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2720    4.4363   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.8028    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0144    1.3633    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9645   -3.1115   -1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9344   -0.8333   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.3932   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -2.3022   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -3.9920   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.4976    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -4.3770    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 36  6  2  0
 46 37  1  0
 17  8  1  0
 35 21  2  0
 33 26  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  0
 30 74  1  0
 32 75  1  0
 33 76  1  0
 37 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -2.229   4.689   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.229   3.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.563   2.379   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.563   0.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.229   0.069   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.895   0.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.895   2.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.438   3.149   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.037   4.614   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.897   0.839   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.564   0.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.230   0.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.896   0.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.896  -1.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.230  -2.241   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.564  -1.471   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.897  -2.241   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.229  -6.091   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.229  -4.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.895  -3.781   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.895  -2.241   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.438  -1.471   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.438   0.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.772   0.839   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.772   2.379   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.951   3.974   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.723   4.904   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.598   3.644   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.370   4.573   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.561   6.101   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.980   6.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.106  -1.471   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.772  -2.241   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.772  -3.781   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.106  -4.551   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.524   8.559   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.333   7.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.914   6.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.314   7.361   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.123   8.889   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.106   0.069   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.439   0.839   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.773   0.069   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.773  -1.471   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.439   2.379   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.773   3.149   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.773   4.689   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.441   0.069   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.107   0.839   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.107   2.379   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.441   3.149   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.438  -4.551   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.438  -6.091   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23    6   22   24                                                  
CONECT   24   23   25   41                                                  
CONECT   25    8   24   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   38                                                       
CONECT   28   29                                                            
CONECT   29   26   28   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33   35   52                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   30   36   38                                                  
CONECT   38   27   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   24   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   46   49   51                                                  
CONECT   51   50                                                            
CONECT   52   20   34   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037411
HETATM    1  C1  UNL     1      -2.320  -1.772   2.773  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.260  -1.558   1.595  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.838  -0.565   0.758  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.131  -1.111  -0.370  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.363  -0.139  -0.971  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.419   0.697  -0.429  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.770   1.998  -0.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.152   2.480  -0.327  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.030   2.178   0.708  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.884   3.142   1.117  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.010   2.422   1.885  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.951   3.303   2.367  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.575   3.900   0.014  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.719   3.220  -0.458  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.637   4.209  -1.129  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.797   3.205  -2.077  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.222   4.005  -0.521  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.272   4.436  -1.432  1.00  0.00           O  
HETATM   19  C12 UNL     1       0.202   2.803   0.472  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.160   4.054   0.805  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.500   2.371   0.691  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.443   3.182   1.245  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.180   4.347   1.573  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.728   2.661   1.436  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.014   1.363   1.069  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.393   0.873   1.298  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.349   1.689   1.855  1.00  0.00           C  
HETATM   28  C19 UNL     1       7.660   1.268   2.090  1.00  0.00           C  
HETATM   29  C20 UNL     1       8.040  -0.006   1.762  1.00  0.00           C  
HETATM   30  O10 UNL     1       9.344  -0.471   1.980  1.00  0.00           O  
HETATM   31  C21 UNL     1       7.096  -0.830   1.206  1.00  0.00           C  
HETATM   32  O11 UNL     1       7.465  -2.127   0.868  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.784  -0.391   0.977  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.059   0.661   0.549  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.814   1.060   0.326  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.888   0.195  -0.237  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.161  -1.191  -0.681  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.317  -1.492  -1.735  1.00  0.00           O  
HETATM   39  C26 UNL     1       0.458  -2.742  -2.253  1.00  0.00           C  
HETATM   40  C27 UNL     1       0.106  -3.882  -1.308  1.00  0.00           C  
HETATM   41  O14 UNL     1       0.321  -5.103  -2.001  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.819  -2.964  -2.872  1.00  0.00           C  
HETATM   43  O15 UNL     1       1.770  -2.557  -4.204  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.907  -2.231  -2.201  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.964  -3.112  -1.971  1.00  0.00           O  
HETATM   46  C30 UNL     1       2.553  -1.604  -0.860  1.00  0.00           C  
HETATM   47  O17 UNL     1       2.967  -2.522   0.144  1.00  0.00           O  
HETATM   48  C31 UNL     1      -3.224  -1.687  -1.236  1.00  0.00           C  
HETATM   49  O18 UNL     1      -2.758  -2.312  -2.377  1.00  0.00           O  
HETATM   50  C32 UNL     1      -4.027  -2.683  -0.437  1.00  0.00           C  
HETATM   51  O19 UNL     1      -4.054  -3.928  -1.064  1.00  0.00           O  
HETATM   52  C33 UNL     1      -3.447  -2.901   0.937  1.00  0.00           C  
HETATM   53  O20 UNL     1      -4.338  -3.638   1.740  1.00  0.00           O  
HETATM   54  H1  UNL     1      -1.285  -1.513   2.551  1.00  0.00           H  
HETATM   55  H2  UNL     1      -2.703  -1.104   3.597  1.00  0.00           H  
HETATM   56  H3  UNL     1      -2.369  -2.802   3.170  1.00  0.00           H  
HETATM   57  H4  UNL     1      -4.282  -1.266   1.979  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.553  -1.947   0.110  1.00  0.00           H  
HETATM   59  H6  UNL     1      -2.537   2.034  -1.245  1.00  0.00           H  
HETATM   60  H7  UNL     1      -3.440   3.830   1.865  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.527   1.803   1.101  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.601   1.728   2.622  1.00  0.00           H  
HETATM   63  H10 UNL     1      -6.589   3.549   1.678  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.922   4.866   0.433  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.630   3.135  -1.439  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.755   5.211  -1.529  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.468   3.436  -2.970  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.269   4.565   0.415  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.215   3.764  -2.141  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.157   4.874   1.179  1.00  0.00           H  
HETATM   71  H18 UNL     1       4.440   3.323   1.872  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.141   2.691   2.139  1.00  0.00           H  
HETATM   73  H20 UNL     1       8.390   1.937   2.532  1.00  0.00           H  
HETATM   74  H21 UNL     1       9.991   0.171   2.387  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.768  -2.730   0.460  1.00  0.00           H  
HETATM   76  H23 UNL     1       5.075  -1.060   0.543  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.755  -1.833   0.184  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.255  -2.841  -3.108  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.982  -3.887  -1.105  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.718  -3.929  -0.410  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.175  -5.500  -1.698  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.984  -4.078  -2.911  1.00  0.00           H  
HETATM   83  H30 UNL     1       1.378  -1.665  -4.319  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.358  -1.435  -2.871  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.570  -3.142  -2.766  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.239  -0.753  -0.788  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.475  -2.240   0.956  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.934  -0.833  -1.537  1.00  0.00           H  
HETATM   89  H36 UNL     1      -3.447  -2.393  -3.056  1.00  0.00           H  
HETATM   90  H37 UNL     1      -5.086  -2.302  -0.333  1.00  0.00           H  
HETATM   91  H38 UNL     1      -3.301  -3.992  -1.663  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.526  -3.498   0.897  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.880  -4.377   2.209  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   36   36
CONECT    7    8   19   19
CONECT    8    9   17   59
CONECT    9   10
CONECT   10   11   13   60
CONECT   11   12   61   62
CONECT   12   63
CONECT   13   14   15   64
CONECT   14   65
CONECT   15   16   17   66
CONECT   16   67
CONECT   17   18   68
CONECT   18   69
CONECT   19   20   21
CONECT   20   70
CONECT   21   22   35   35
CONECT   22   23   23   24
CONECT   24   25   25   71
CONECT   25   26   34
CONECT   26   27   27   33
CONECT   27   28   72
CONECT   28   29   29   73
CONECT   29   30   31
CONECT   30   74
CONECT   31   32   33   33
CONECT   32   75
CONECT   33   76
CONECT   34   35
CONECT   35   36
CONECT   36   37
CONECT   37   38   46   77
CONECT   38   39
CONECT   39   40   42   78
CONECT   40   41   79   80
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0037411
     RDKit          3D
Lucenin 2,7-O-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -2.3203   -1.7720    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.5581    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.5648    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.1106   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.1388   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.6969   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.9984   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4801   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.1780    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    3.1415    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    2.4222    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    3.3031    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    3.9001    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    3.2203   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    4.2088   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    3.2048   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.0053   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.4363   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.8028    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    4.0545    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    2.3706    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    3.1822    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    4.3466    1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.6612    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.3633    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.8732    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.6894    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.2677    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -0.0059    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3442   -0.4713    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.8298    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649   -2.1270    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.3909    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.6611    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.0597    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    0.1946   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.1905   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.4920   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -2.7419   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -3.8821   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -5.1025   -2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.9638   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -2.5573   -4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.2314   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -3.1115   -1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.6040   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.5222    0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -1.6870   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -2.3118   -2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -2.6828   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -3.9278   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -2.9012    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -3.6385    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -1.5131    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.1041    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.8016    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.2665    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.9474    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    2.0343   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    3.8304    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    1.8026    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.7282    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885    3.5489    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    4.8660    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    3.1350   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    5.2115   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    3.4361   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    4.5654    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    3.7643   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    4.8742    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    3.3225    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    2.6905    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.9366    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909    0.1707    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -2.7301    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -1.0600    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.8331    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.8411   -3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -3.8873   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -3.9290   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -5.5002   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -4.0785   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.6650   -4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.4355   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -3.1417   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -0.7531   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -2.2399    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.8333   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.3932   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -2.3022   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -3.9920   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.4976    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -4.3770    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
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 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 36  6  2  0
 46 37  1  0
 17  8  1  0
 35 21  2  0
 33 26  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  8 59  1  0
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 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lucenin-2,7-O-rhamnoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

29432-27-7

SMILES

CC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3

InChI Key

JGKAYWDKUOHFBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037411)
Cytoplasm (HMDB: HMDB0037411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037411)

Source

Exogenous

Exogenous (HMDB: HMDB0037411)

Food

Food (HMDB: HMDB0037411)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037411)
Coffea (HMDB: HMDB0037411)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037411)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	28.5 g/L	ALOGPS
logP	-1	ALOGPS
logP	-4.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	346.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.73 m³·mol⁻¹	ChemAxon
Polarizability	72.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	259.077	30932474
DeepCCS	[M-H]-	257.182	30932474
DeepCCS	[M-2H]-	290.65	30932474
DeepCCS	[M+Na]+	264.817	30932474
AllCCS	[M+H]+	256.2	32859911
AllCCS	[M+H-H2O]+	255.7	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.7	32859911
AllCCS	[M-H]-	262.9	32859911
AllCCS	[M+Na-2H]-	266.8	32859911
AllCCS	[M+HCOO]-	271.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucenin 2,7-O-rhamnoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 10V, Positive-QTOF	splash10-06rf-0100165900-b66b336e778209b84378	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 20V, Positive-QTOF	splash10-01ox-0200192100-be79da0763eab483f189	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 40V, Positive-QTOF	splash10-004u-0100792100-ccd3ffeb9a392b0c274c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 10V, Negative-QTOF	splash10-0a4i-1100036900-7b8bf832941f73ce2e95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 20V, Negative-QTOF	splash10-05n3-3200296400-cb18886f3c0b09fc4259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 40V, Negative-QTOF	splash10-05rc-4100594000-df8606f3ffe96319f806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 10V, Positive-QTOF	splash10-0a4i-0000000900-d5f4d819256decb2d0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 20V, Positive-QTOF	splash10-0a4i-0000000900-d5f4d819256decb2d0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 40V, Positive-QTOF	splash10-05g0-0401009700-9b69c759174c786e8983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 10V, Negative-QTOF	splash10-0a4i-0000000900-44a3c15a0737d3724d1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 20V, Negative-QTOF	splash10-0a4i-0000000900-d790614330ef609bd4c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucenin 2,7-O-rhamnoside 40V, Negative-QTOF	splash10-004i-0920025400-be5819e571ff839a2bcc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016457

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977634

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Lucenin 2,7-O-rhamnoside → 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Lucenin 2,7-O-rhamnoside → ({6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid	details
Lucenin 2,7-O-rhamnoside → ({6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid	details
Lucenin 2,7-O-rhamnoside → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details
Lucenin 2,7-O-rhamnoside → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid	details
Lucenin 2,7-O-rhamnoside → {6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-8-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details
Lucenin 2,7-O-rhamnoside → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details
Lucenin 2,7-O-rhamnoside → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-6-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid	details
Lucenin 2,7-O-rhamnoside → {6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Lucenin 2,7-O-rhamnoside → 3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic acid	details
Lucenin 2,7-O-rhamnoside → 3,4,5-trihydroxy-6-(2-hydroxy-5-{5-hydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic acid	details
Lucenin 2,7-O-rhamnoside → 6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Lucenin 2,7-O-rhamnoside → (2-hydroxy-5-{5-hydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}phenyl)oxidanesulfonic acid	details

Showing metabocard for Lucenin 2,7-O-rhamnoside (HMDB0037411)

MOL for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

3D MOL for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

3D SDF for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

3D-SDF for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

PDB for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

3D PDB for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

SMILES for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

INCHI for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

Structure for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

3D Structure for HMDB0037411 (Lucenin 2,7-O-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions