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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:20 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040501

Secondary Accession Numbers

HMDB40501

Metabolite Identification

Common Name

YGM 5B

Description

YGM 5B belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. YGM 5B has been detected, but not quantified in, root vegetables. This could make YGM 5B a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on YGM 5B.

Structure

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


  Mrv0541 05061311532D          

 67 73  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  2  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 25  9  1  0  0  0  0
 25 21  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
  7 30  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 17  1  0  0  0  0
 39 26  2  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 40  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 18  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 30  2  0  0  0  0
 51 31  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 57 37  1  0  0  0  0
 58 38  1  0  0  0  0
 59  1  1  0  0  0  0
 59 25  1  0  0  0  0
 60 15  1  0  0  0  0
 60 30  1  0  0  0  0
 61 23  2  0  0  0  0
 61 39  1  0  0  0  0
 62 24  1  0  0  0  0
 62 41  1  0  0  0  0
 63 26  1  0  0  0  0
 63 43  1  0  0  0  0
 64 27  1  0  0  0  0
 64 41  1  0  0  0  0
 65 28  1  0  0  0  0
 65 42  1  0  0  0  0
 66 29  1  0  0  0  0
 66 43  1  0  0  0  0
 67 40  1  0  0  0  0
 67 42  1  0  0  0  0
M  CHG  1  61   1
M  END

HMDB0040501
     RDKit          3D
YGM 5B
116122  0  0  0  0  0  0  0  0999 V2000
    2.9893    0.7095    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.2599    4.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.5691    4.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.3132    3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5942    3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.3087    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.7293    2.6477 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2431    1.5460    1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    2.0096    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    1.8236    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    2.2823    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    1.1532   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    0.6751   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.0083   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -0.2726   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237   -1.2565   -1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822   -1.5356   -2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491   -2.3871   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674   -1.5773   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9702   -2.1991   -4.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -3.5439   -4.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -2.2362   -4.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -2.6491   -5.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -0.8532   -3.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.0822   -3.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.8829    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.4229    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.6463    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.2142    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -0.4178   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.6382    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.8461   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -3.0829    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -3.5030    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -4.0862   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -4.3500   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -4.4463   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -4.2124    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798   -4.5173    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -5.1194   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8821   -5.3829   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -5.0466    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8910   -5.3331    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -4.4471    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -4.1288    3.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -4.1945    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.6417   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.4312   -2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.1965   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.4359   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.4951   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.5725   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.7936   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.4678   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    4.6960    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    4.5905    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    5.8651    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    5.6214   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    6.8444   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    4.9941   -2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    5.8296   -2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    3.6186   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    3.7492   -1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.1643    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    2.4219    5.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.1255    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    2.3943    6.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    0.7538    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.3556    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.2014    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.8833    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    2.5403    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.1844    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    1.0165   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    0.5757   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827   -0.5985   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -3.2983   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -2.7304   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0295   -1.9877   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287   -1.7570   -5.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -4.0449   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.9945   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -3.6467   -5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.2050   -4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.4348   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.0989   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.5974   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.9813    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -3.0325    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -3.9111    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -4.9032   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -3.7487    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -5.4024   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4527   -5.1269    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9294   -3.7317    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3041   -1.9891   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.1713   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63113  1  0
 64114  1  0
 65115  1  0
 67116  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061311532D          

 67 73  0  0  0  0            999 V2000
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 67 42  1  0  0  0  0
M  CHG  1  61   1
M  END
> <DATABASE_ID>
HMDB0040501

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1

> <INCHI_KEY>
DGVPBUDMTNUREK-UHFFFAOYSA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.8348

> <EXACT_MASS>
949.261377496

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
91.63725849933189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-1.2320000000000046

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.337462642396366

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263280227702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
387.27000000000015

> <JCHEM_REFRACTIVITY>
228.82700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040501
     RDKit          3D
YGM 5B
116122  0  0  0  0  0  0  0  0999 V2000
    2.9893    0.7095    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1907    1.5691    4.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.3132    3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5942    3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.3087    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.7293    2.6477 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2431    1.5460    1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    2.0096    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8569    2.2823    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3287   -1.7570   -5.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -4.0449   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8696   -3.6467   -5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6259   -1.4348   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.0989   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5605   -3.9111    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -4.9032   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -3.7487    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -5.4024   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123   -5.8573   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527   -5.1269    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974   -3.6849    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -3.7317    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8590   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -1.9891   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.1713   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    0.1870   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.8665   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    2.6310   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    5.2261    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    4.0857    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    4.0114    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    5.9574    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.7971   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    7.3779   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    4.8939   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.6769   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.0730   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    3.9436   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    2.4070    4.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.8613    6.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.8013    7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   62  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   59                                                            
CONECT    2    5   16                                                       
CONECT    3    7   16                                                       
CONECT    4    6   17                                                       
CONECT    5    2   20                                                       
CONECT    6    4   21                                                       
CONECT    7    3   30                                                       
CONECT    8   16   22                                                       
CONECT    9   17   25                                                       
CONECT   10   18   23                                                       
CONECT   11   18   24                                                       
CONECT   12   19   26                                                       
CONECT   13   27   44                                                       
CONECT   14   28   45                                                       
CONECT   15   29   60                                                       
CONECT   16    2    3    8                                                  
CONECT   17    4    9   39                                                  
CONECT   18   10   11   46                                                  
CONECT   19   12   23   24                                                  
CONECT   20    5   22   47                                                  
CONECT   21    6   25   48                                                  
CONECT   22    8   20   49                                                  
CONECT   23   10   19   61                                                  
CONECT   24   11   19   62                                                  
CONECT   25    9   21   59                                                  
CONECT   26   12   39   63                                                  
CONECT   27   13   31   64                                                  
CONECT   28   14   32   65                                                  
CONECT   29   15   33   66                                                  
CONECT   30    7   50   60                                                  
CONECT   31   27   34   51                                                  
CONECT   32   28   35   52                                                  
CONECT   33   29   36   53                                                  
CONECT   34   31   37   54                                                  
CONECT   35   32   38   55                                                  
CONECT   36   33   40   56                                                  
CONECT   37   34   41   57                                                  
CONECT   38   35   42   58                                                  
CONECT   39   17   26   61                                                  
CONECT   40   36   43   67                                                  
CONECT   41   37   62   64                                                  
CONECT   42   38   65   67                                                  
CONECT   43   40   63   66                                                  
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59    1   25                                                       
CONECT   60   15   30                                                       
CONECT   61   23   39                                                       
CONECT   62   24   41                                                       
CONECT   63   26   43                                                       
CONECT   64   27   41                                                       
CONECT   65   28   42                                                       
CONECT   66   29   43                                                       
CONECT   67   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0040501
HETATM    1  C1  UNL     1       2.989   0.710   3.073  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.511   1.260   4.271  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.191   1.569   4.452  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.292   1.313   3.401  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.036   1.594   3.492  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.010   1.309   2.440  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.257   1.729   2.648  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.243   1.546   1.807  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.509   2.010   2.078  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.563   1.824   1.197  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.857   2.282   1.440  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.374   1.153  -0.005  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.109   0.675  -0.300  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.847  -0.008  -1.465  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.718  -0.273  -2.525  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.624  -1.256  -1.999  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.582  -1.536  -2.986  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.649  -2.387  -2.338  1.00  0.00           C  
HETATM   19  O6  UNL     1      -9.167  -1.577  -1.285  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.970  -2.199  -4.180  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.402  -3.544  -4.158  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.481  -2.236  -4.078  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.918  -2.649  -5.268  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.978  -0.853  -3.681  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.630  -1.082  -3.309  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.060   0.883   0.614  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.796   0.423   0.334  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.777   0.646   1.260  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.533   0.214   1.002  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.017  -0.418  -0.136  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.448  -1.638   0.215  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.809  -1.846  -0.045  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.297  -3.083   0.605  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.586  -3.503   0.467  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.201  -4.086  -0.579  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.548  -4.350  -1.647  1.00  0.00           O  
HETATM   37  C24 UNL     1       5.645  -4.446  -0.544  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.367  -4.212   0.522  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.780  -4.517   0.668  1.00  0.00           C  
HETATM   40  C27 UNL     1       8.524  -5.119  -0.337  1.00  0.00           C  
HETATM   41  C28 UNL     1       9.882  -5.383  -0.179  1.00  0.00           C  
HETATM   42  C29 UNL     1      10.534  -5.047   0.998  1.00  0.00           C  
HETATM   43  O14 UNL     1      11.891  -5.333   1.095  1.00  0.00           O  
HETATM   44  C30 UNL     1       9.811  -4.447   2.011  1.00  0.00           C  
HETATM   45  O15 UNL     1      10.490  -4.129   3.165  1.00  0.00           O  
HETATM   46  C31 UNL     1       8.466  -4.195   1.835  1.00  0.00           C  
HETATM   47  C32 UNL     1       2.106  -1.642  -1.470  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.305  -2.431  -2.318  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.785  -0.196  -1.897  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.013   0.436  -2.077  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.980   0.495  -0.845  1.00  0.00           C  
HETATM   52  O18 UNL     1       0.336   1.573  -1.434  1.00  0.00           O  
HETATM   53  C35 UNL     1       0.721   2.794  -0.872  1.00  0.00           C  
HETATM   54  O19 UNL     1      -0.400   3.468  -0.465  1.00  0.00           O  
HETATM   55  C36 UNL     1      -0.191   4.696   0.105  1.00  0.00           C  
HETATM   56  C37 UNL     1       0.385   4.590   1.523  1.00  0.00           C  
HETATM   57  O20 UNL     1       0.574   5.865   2.051  1.00  0.00           O  
HETATM   58  C38 UNL     1       0.679   5.621  -0.692  1.00  0.00           C  
HETATM   59  O21 UNL     1       0.062   6.844  -0.867  1.00  0.00           O  
HETATM   60  C39 UNL     1       0.831   4.994  -2.071  1.00  0.00           C  
HETATM   61  O22 UNL     1       1.645   5.830  -2.845  1.00  0.00           O  
HETATM   62  C40 UNL     1       1.427   3.619  -1.928  1.00  0.00           C  
HETATM   63  O23 UNL     1       2.762   3.749  -1.540  1.00  0.00           O  
HETATM   64  C41 UNL     1      -1.518   2.164   4.695  1.00  0.00           C  
HETATM   65  C42 UNL     1      -0.660   2.422   5.735  1.00  0.00           C  
HETATM   66  C43 UNL     1       0.698   2.125   5.618  1.00  0.00           C  
HETATM   67  O24 UNL     1       1.544   2.394   6.680  1.00  0.00           O  
HETATM   68  H1  UNL     1       4.107   0.754   3.016  1.00  0.00           H  
HETATM   69  H2  UNL     1       2.724  -0.356   3.013  1.00  0.00           H  
HETATM   70  H3  UNL     1       2.596   1.201   2.155  1.00  0.00           H  
HETATM   71  H4  UNL     1       0.708   0.883   2.521  1.00  0.00           H  
HETATM   72  H5  UNL     1      -5.705   2.540   3.003  1.00  0.00           H  
HETATM   73  H6  UNL     1      -8.178   3.184   1.161  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.221   1.017  -0.684  1.00  0.00           H  
HETATM   75  H8  UNL     1      -6.364   0.576  -2.713  1.00  0.00           H  
HETATM   76  H9  UNL     1      -8.083  -0.598  -3.354  1.00  0.00           H  
HETATM   77  H10 UNL     1      -8.154  -3.298  -1.880  1.00  0.00           H  
HETATM   78  H11 UNL     1      -9.428  -2.730  -3.020  1.00  0.00           H  
HETATM   79  H12 UNL     1     -10.030  -1.988  -1.038  1.00  0.00           H  
HETATM   80  H13 UNL     1      -7.329  -1.757  -5.133  1.00  0.00           H  
HETATM   81  H14 UNL     1      -6.945  -4.045  -3.441  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.233  -2.994  -3.283  1.00  0.00           H  
HETATM   83  H16 UNL     1      -4.870  -3.647  -5.295  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.045  -0.205  -4.559  1.00  0.00           H  
HETATM   85  H18 UNL     1      -3.626  -1.435  -2.374  1.00  0.00           H  
HETATM   86  H19 UNL     1      -2.649  -0.099  -0.601  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.804  -0.597  -0.936  1.00  0.00           H  
HETATM   88  H21 UNL     1       2.314  -0.981   0.517  1.00  0.00           H  
HETATM   89  H22 UNL     1       2.103  -3.032   1.739  1.00  0.00           H  
HETATM   90  H23 UNL     1       1.561  -3.911   0.275  1.00  0.00           H  
HETATM   91  H24 UNL     1       6.087  -4.903  -1.407  1.00  0.00           H  
HETATM   92  H25 UNL     1       5.862  -3.749   1.382  1.00  0.00           H  
HETATM   93  H26 UNL     1       8.057  -5.402  -1.273  1.00  0.00           H  
HETATM   94  H27 UNL     1      10.412  -5.857  -0.993  1.00  0.00           H  
HETATM   95  H28 UNL     1      12.453  -5.127   1.914  1.00  0.00           H  
HETATM   96  H29 UNL     1      10.097  -3.685   3.986  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.929  -3.732   2.631  1.00  0.00           H  
HETATM   98  H31 UNL     1       3.159  -1.859  -1.695  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.304  -1.989  -3.228  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.277  -0.171  -2.871  1.00  0.00           H  
HETATM  101  H34 UNL     1       3.709   0.187  -1.448  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.660   0.866  -0.060  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.456   2.631  -0.044  1.00  0.00           H  
HETATM  104  H37 UNL     1      -1.176   5.226   0.268  1.00  0.00           H  
HETATM  105  H38 UNL     1       1.361   4.086   1.436  1.00  0.00           H  
HETATM  106  H39 UNL     1      -0.333   4.011   2.106  1.00  0.00           H  
HETATM  107  H40 UNL     1       1.474   5.957   2.444  1.00  0.00           H  
HETATM  108  H41 UNL     1       1.666   5.797  -0.212  1.00  0.00           H  
HETATM  109  H42 UNL     1      -0.022   7.378  -0.036  1.00  0.00           H  
HETATM  110  H43 UNL     1      -0.195   4.894  -2.470  1.00  0.00           H  
HETATM  111  H44 UNL     1       1.870   6.677  -2.359  1.00  0.00           H  
HETATM  112  H45 UNL     1       1.357   3.073  -2.911  1.00  0.00           H  
HETATM  113  H46 UNL     1       3.278   3.944  -2.361  1.00  0.00           H  
HETATM  114  H47 UNL     1      -2.565   2.407   4.804  1.00  0.00           H  
HETATM  115  H48 UNL     1      -1.021   2.861   6.661  1.00  0.00           H  
HETATM  116  H49 UNL     1       1.150   2.801   7.519  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   74
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   75
CONECT   16   17
CONECT   17   18   20   76
CONECT   18   19   77   78
CONECT   19   79
CONECT   20   21   22   80
CONECT   21   81
CONECT   22   23   24   82
CONECT   23   83
CONECT   24   25   84
CONECT   25   85
CONECT   26   27
CONECT   27   28   28   86
CONECT   28   29
CONECT   29   30
CONECT   30   31   51   87
CONECT   31   32
CONECT   32   33   47   88
CONECT   33   34   89   90
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   91
CONECT   38   39   92
CONECT   39   40   40   46
CONECT   40   41   93
CONECT   41   42   42   94
CONECT   42   43   44
CONECT   43   95
CONECT   44   45   46   46
CONECT   45   96
CONECT   46   97
CONECT   47   48   49   98
CONECT   48   99
CONECT   49   50   51  100
CONECT   50  101
CONECT   51   52  102
CONECT   52   53
CONECT   53   54   62  103
CONECT   54   55
CONECT   55   56   58  104
CONECT   56   57  105  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63  112
CONECT   63  113
CONECT   64   65  114
CONECT   65   66   66  115
CONECT   66   67
CONECT   67  116
END

HMDB0040501
     RDKit          3D
YGM 5B
116122  0  0  0  0  0  0  0  0999 V2000
    2.9893    0.7095    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.2599    4.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.5691    4.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.3132    3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5942    3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.3087    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.7293    2.6477 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2431    1.5460    1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    2.0096    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    1.8236    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    2.2823    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    1.1532   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    0.6751   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.0083   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -0.2726   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237   -1.2565   -1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822   -1.5356   -2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491   -2.3871   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674   -1.5773   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9702   -2.1991   -4.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -3.5439   -4.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -2.2362   -4.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -2.6491   -5.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -0.8532   -3.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.0822   -3.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.8829    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.4229    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.6463    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.2142    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -0.4178   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.6382    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.8461   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -3.0829    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -3.5030    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -4.0862   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -4.3500   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -4.4463   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -4.2124    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798   -4.5173    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -5.1194   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8821   -5.3829   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -5.0466    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8910   -5.3331    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -4.4471    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -4.1288    3.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -4.1945    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.6417   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.4312   -2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.1965   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.4359   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.4951   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.5725   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.7936   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.4678   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    4.6960    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    4.5905    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    5.8651    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    5.6214   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    6.8444   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    4.9941   -2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    5.8296   -2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    3.6186   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    3.7492   -1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.1643    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    2.4219    5.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.1255    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    2.3943    6.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    0.7538    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.3556    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.2014    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.8833    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    2.5403    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.1844    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    1.0165   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    0.5757   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827   -0.5985   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -3.2983   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -2.7304   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0295   -1.9877   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287   -1.7570   -5.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -4.0449   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.9945   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -3.6467   -5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.2050   -4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.4348   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.0989   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.5974   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.9813    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -3.0325    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -3.9111    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -4.9032   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -3.7487    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -5.4024   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123   -5.8573   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527   -5.1269    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974   -3.6849    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -3.7317    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8590   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -1.9891   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.1713   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    0.1870   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.8665   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    2.6310   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    5.2261    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    4.0857    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    4.0114    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    5.9574    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.7971   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    7.3779   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    4.8939   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.6769   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.0730   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    3.9436   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    2.4070    4.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.8613    6.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.8013    7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 20 21  1  0
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 49100  1  0
 50101  1  0
 51102  1  0
 53103  1  0
 55104  1  0
 56105  1  0
 56106  1  0
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 59109  1  0
 60110  1  0
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 62112  1  0
 63113  1  0
 64114  1  0
 65115  1  0
 67116  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉O₂₄

Average Molecular Weight

949.8348

Monoisotopic Molecular Weight

949.261377496

IUPAC Name

3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1

InChI Key

DGVPBUDMTNUREK-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Disaccharide
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040501)
Cytoplasm (HMDB: HMDB0040501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040501)

Source

Exogenous

Exogenous (HMDB: HMDB0040501)

Food

Food (HMDB: HMDB0040501)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040501)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040501)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	0.99	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	387.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	228.83 m³·mol⁻¹	ChemAxon
Polarizability	91.64 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
DeepCCS	[M+H]+	294.461	30932474
DeepCCS	[M-H]-	292.566	30932474
DeepCCS	[M-2H]-	326.331	30932474
DeepCCS	[M+Na]+	300.349	30932474
AllCCS	[M+H]+	280.5	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	280.1	32859911
AllCCS	[M+Na]+	279.9	32859911
AllCCS	[M-H]-	268.5	32859911
AllCCS	[M+Na-2H]-	273.7	32859911
AllCCS	[M+HCOO]-	279.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.05 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1427 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	358.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1690.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.9 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	440.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1022.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	841.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.8 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	1223.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	510.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	598.7 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	318.6 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 - YGM 5B 10V, Positive-QTOF	splash10-03dr-0212903702-98dcd971d66cebca6093	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - YGM 5B 20V, Positive-QTOF	splash10-0imi-0417907401-3f874e0dcf2179affcd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - YGM 5B 40V, Positive-QTOF	splash10-0w4i-0849707000-edfd5a393ed1b7abeb38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - YGM 5B 10V, Positive-QTOF	splash10-03di-0900000305-604b7790ad4c9e63895e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - YGM 5B 20V, Positive-QTOF	splash10-007a-0301003905-d1748bca3b0822e2f944	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - YGM 5B 40V, Positive-QTOF	splash10-01pa-0911100301-8fa3efba96c8df1be861	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020264

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

131752837

PDB ID

Not Available

ChEBI ID

178040

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for YGM 5B (HMDB0040501)

MOL for HMDB0040501 (YGM 5B)

3D MOL for HMDB0040501 (YGM 5B)

3D SDF for HMDB0040501 (YGM 5B)

3D-SDF for HMDB0040501 (YGM 5B)

PDB for HMDB0040501 (YGM 5B)

3D PDB for HMDB0040501 (YGM 5B)

SMILES for HMDB0040501 (YGM 5B)

INCHI for HMDB0040501 (YGM 5B)

Structure for HMDB0040501 (YGM 5B)

3D Structure for HMDB0040501 (YGM 5B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra