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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:59:41 UTC

Update Date

2021-09-23 03:59:41 UTC

HMDB ID

HMDB0301959

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 7-(3G-glucosylgentiobioside)

Description

Kaempferol 7-(3g-glucosylgentiobioside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, kaempferol 7-(3g-glucosylgentiobioside) is considered to be a flavonoid lipid molecule. Kaempferol 7-(3g-glucosylgentiobioside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-(3g-glucosylgentiobioside) can be found in chinese mustard, which makes kaempferol 7-(3g-glucosylgentiobioside) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513222D          

 69 74  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    0.0000    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
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  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
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 29 10  1  0  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 11  1  0  0  0  0
 37 13  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  6  0  0  0
 21 40  1  6  0  0  0
 41 22  2  0  0  0  0
 23 42  1  1  0  0  0
 24 43  1  1  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48  9  1  0  0  0  0
 31 48  1  1  0  0  0
 49 12  1  0  0  0  0
 33 49  1  1  0  0  0
 50 14  1  0  0  0  0
 50 29  1  0  0  0  0
 51 15  1  0  0  0  0
 51 31  1  0  0  0  0
 52 16  1  0  0  0  0
 52 32  1  0  0  0  0
 53 17  1  0  0  0  0
 53 33  1  0  0  0  0
 30 54  1  6  0  0  0
 32 54  1  6  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 19 58  1  1  0  0  0
 20 59  1  1  0  0  0
 21 60  1  1  0  0  0
 23 61  1  6  0  0  0
 24 62  1  6  0  0  0
 63 26  1  0  0  0  0
 64 27  1  0  0  0  0
 65 28  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  6  0  0  0
 32 68  1  6  0  0  0
 33 69  1  6  0  0  0
M  END

HMDB0301959
     RDKit          3D
Kaempferol 7-(3G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
    5.6333   -4.2983   -2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.3640   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.8169   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -3.3470   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -1.7986   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1883    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395   -0.1539    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.5011    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184    0.1513    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    0.8196    2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659   -0.8598    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916   -1.5126    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -1.3673   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.8148   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3195   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.7997   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.3720   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.3735   -0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0402   -0.8063    0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.1075    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5063   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.8018   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -2.2153    1.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4166   -3.1587    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.9175    2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -4.6142    3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -5.4628    2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -4.9587    1.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7303   -5.6829    2.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -4.3215    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1064   -4.7411   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -2.8142    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.5085    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.3972    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5772    1.7518    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.9344   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8781    2.6537   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    3.9929   -1.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7322    4.7101   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    6.0614   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    6.6081   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    6.2059   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    6.7081   -1.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0913    7.8017   -1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    5.8386   -2.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0737    6.2493   -3.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    4.4248   -2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.5914   -3.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.8650   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    1.3766   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.8386   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -3.3490   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -4.3737   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -2.8396   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -4.0906   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    0.1445    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    1.3035    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6132    0.4825    3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   -1.1380    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.2991   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.5215    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.0884    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.3621    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3411   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2344    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.4001    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -3.2693    3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -3.9168    3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -5.2787    4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -6.3940    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -5.6668    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -5.6710    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -4.6693    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.6856   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -2.4249   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2975   -2.0276    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.8298    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.3300    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    2.6890    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    4.2765   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    6.3924    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    6.2757   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    7.7152   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    6.5283    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    7.1417   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    8.3737   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 48 90  1  0
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 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END


  Mrv1533007131513222D          

 69 74  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  2  0  0  0  0
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 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
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 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
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 37 13  1  0  0  0  0
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 41 22  2  0  0  0  0
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 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48  9  1  0  0  0  0
 31 48  1  1  0  0  0
 49 12  1  0  0  0  0
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 50 14  1  0  0  0  0
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 52 16  1  0  0  0  0
 52 32  1  0  0  0  0
 53 17  1  0  0  0  0
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 30 54  1  6  0  0  0
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 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 19 58  1  1  0  0  0
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 21 60  1  1  0  0  0
 23 61  1  6  0  0  0
 24 62  1  6  0  0  0
 63 26  1  0  0  0  0
 64 27  1  0  0  0  0
 65 28  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  6  0  0  0
 32 68  1  6  0  0  0
 33 69  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301959

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CO)O[C@@]([H])(OCC2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C(O)=C(OC4=C3)C3=CC=C(O)C=C3)C([H])(O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)C([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)30(54-32-27(46)24(43)20(39)16(8-35)52-32)28(47)33(53-17)49-12-5-13(37)18-14(6-12)50-29(25(44)22(18)41)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-24,26-28,30-40,42-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24+,26?,27?,28?,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
UOYDGTLOICLFRN-NBWFVKCCSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.662

> <EXACT_MASS>
772.206208308

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70174575588246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.3498745989999996

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.474575501903038

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.081382962895565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304984

> <JCHEM_POLAR_SURFACE_AREA>
344.67000000000013

> <JCHEM_REFRACTIVITY>
171.8523000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301959
     RDKit          3D
Kaempferol 7-(3G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
    5.6333   -4.2983   -2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.3640   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.8169   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -3.3470   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -1.7986   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1883    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395   -0.1539    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.5011    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184    0.1513    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    0.8196    2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659   -0.8598    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916   -1.5126    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -1.3673   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.8148   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3195   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.7997   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.3720   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.3735   -0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0402   -0.8063    0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.1075    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5063   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.8018   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -2.2153    1.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4166   -3.1587    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.9175    2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -4.6142    3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -5.4628    2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -4.9587    1.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7303   -5.6829    2.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -4.3215    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1064   -4.7411   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -2.8142    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.5085    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.3972    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5772    1.7518    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.9344   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8781    2.6537   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    3.9929   -1.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7322    4.7101   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    6.0614   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    6.6081   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    6.2059   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    6.7081   -1.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0913    7.8017   -1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    5.8386   -2.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0737    6.2493   -3.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    4.4248   -2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.5914   -3.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.8650   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    1.3766   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.8386   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -3.3490   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -4.3737   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -2.8396   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -4.0906   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    0.1445    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    1.3035    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6132    0.4825    3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   -1.1380    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.2991   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.5215    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.0884    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.3621    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3411   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2344    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.4001    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -3.2693    3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -3.9168    3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -5.2787    4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -6.3940    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -5.6668    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -5.6710    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -4.6693    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.6856   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -2.4249   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2975   -2.0276    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.8298    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.3300    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    2.6890    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    4.2765   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    6.3924    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    6.2757   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    7.7152   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    6.5283    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    7.1417   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    8.3737   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    5.7953   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    6.0708   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    4.5530   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    3.0639   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    0.6640   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    2.1425   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -3.2513   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -4.7490   -3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
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 51 93  1  0
 53 94  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   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   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.336  -8.470   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.668   5.390   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5   12   13                                                       
CONECT    6   12   14                                                       
CONECT    7   15   34                                                       
CONECT    8   16   35                                                       
CONECT    9   17   48                                                       
CONECT   10    1    2   29                                                  
CONECT   11    3    4   36                                                  
CONECT   12    5    6   49                                                  
CONECT   13    5   18   37                                                  
CONECT   14    6   18   50                                                  
CONECT   15    7   19   51   55                                             
CONECT   16    8   20   52   56                                             
CONECT   17    9   21   53   57                                             
CONECT   18   13   14   22                                                  
CONECT   19   15   23   38   58                                             
CONECT   20   16   24   39   59                                             
CONECT   21   17   30   40   60                                             
CONECT   22   18   25   41                                                  
CONECT   23   19   26   42   61                                             
CONECT   24   20   27   43   62                                             
CONECT   25   22   29   44                                                  
CONECT   26   23   31   45   63                                             
CONECT   27   24   32   46   64                                             
CONECT   28   30   33   47   65                                             
CONECT   29   10   25   50                                                  
CONECT   30   21   28   54   66                                             
CONECT   31   26   48   51   67                                             
CONECT   32   27   52   54   68                                             
CONECT   33   28   49   53   69                                             
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48    9   31                                                       
CONECT   49   12   33                                                       
CONECT   50   14   29                                                       
CONECT   51   15   31                                                       
CONECT   52   16   32                                                       
CONECT   53   17   33                                                       
CONECT   54   30   32                                                       
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

COMPND    HMDB0301959
HETATM    1  O1  UNL     1       5.633  -4.298  -2.650  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.466  -3.364  -1.820  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.552  -2.817  -1.123  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.783  -3.347  -1.391  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.398  -1.799  -0.213  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.478  -1.188   0.539  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.139  -0.154   1.414  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.090   0.501   2.178  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.418   0.151   2.101  1.00  0.00           C  
HETATM   10  O3  UNL     1      10.378   0.820   2.878  1.00  0.00           O  
HETATM   11  C8  UNL     1       9.766  -0.860   1.249  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.792  -1.513   0.483  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.148  -1.367  -0.039  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.107  -1.815  -0.636  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.826  -1.319  -0.411  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.714  -1.800  -1.053  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.426  -1.372  -0.892  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.056  -0.373  -0.021  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.040  -0.806   0.808  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.205  -0.108   0.875  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.258  -0.506  -0.135  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.674  -1.802  -0.062  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.282  -2.215   1.088  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.417  -3.159   1.695  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.089  -3.917   2.649  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.077  -4.614   3.499  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.270  -5.463   2.707  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.886  -4.959   1.884  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.730  -5.683   2.706  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.618  -4.321   0.712  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.106  -4.741  -0.498  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.654  -2.814   0.846  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.478  -2.508   1.926  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.031   1.397   0.929  1.00  0.00           C  
HETATM   35  O13 UNL     1      -1.577   1.752   2.220  1.00  0.00           O  
HETATM   36  C23 UNL     1      -1.091   1.934  -0.103  1.00  0.00           C  
HETATM   37  O14 UNL     1      -1.878   2.654  -1.034  1.00  0.00           O  
HETATM   38  C24 UNL     1      -1.573   3.993  -1.076  1.00  0.00           C  
HETATM   39  O15 UNL     1      -2.732   4.710  -0.814  1.00  0.00           O  
HETATM   40  C25 UNL     1      -2.625   6.061  -0.817  1.00  0.00           C  
HETATM   41  C26 UNL     1      -4.025   6.608  -1.147  1.00  0.00           C  
HETATM   42  O16 UNL     1      -4.959   6.206  -0.202  1.00  0.00           O  
HETATM   43  C27 UNL     1      -1.676   6.708  -1.736  1.00  0.00           C  
HETATM   44  O17 UNL     1      -1.091   7.802  -1.098  1.00  0.00           O  
HETATM   45  C28 UNL     1      -0.580   5.839  -2.268  1.00  0.00           C  
HETATM   46  O18 UNL     1      -0.074   6.249  -3.480  1.00  0.00           O  
HETATM   47  C29 UNL     1      -1.118   4.425  -2.456  1.00  0.00           C  
HETATM   48  O19 UNL     1      -0.209   3.591  -3.043  1.00  0.00           O  
HETATM   49  C30 UNL     1      -0.363   0.865  -0.831  1.00  0.00           C  
HETATM   50  O20 UNL     1       0.909   1.377  -1.211  1.00  0.00           O  
HETATM   51  C31 UNL     1       1.888  -2.839  -1.979  1.00  0.00           C  
HETATM   52  C32 UNL     1       3.137  -3.349  -2.224  1.00  0.00           C  
HETATM   53  O21 UNL     1       3.341  -4.374  -3.131  1.00  0.00           O  
HETATM   54  C33 UNL     1       4.228  -2.840  -1.558  1.00  0.00           C  
HETATM   55  H1  UNL     1       7.944  -4.091  -2.047  1.00  0.00           H  
HETATM   56  H2  UNL     1       6.109   0.145   1.497  1.00  0.00           H  
HETATM   57  H3  UNL     1       7.814   1.304   2.855  1.00  0.00           H  
HETATM   58  H4  UNL     1      10.613   0.483   3.805  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.809  -1.138   1.187  1.00  0.00           H  
HETATM   60  H6  UNL     1       9.117  -2.299  -0.168  1.00  0.00           H  
HETATM   61  H7  UNL     1       2.723  -0.522   0.306  1.00  0.00           H  
HETATM   62  H8  UNL     1       0.819  -0.088   0.641  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.654  -0.362   1.886  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.925  -0.341  -1.192  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.084   0.234   0.001  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.361  -1.400   1.816  1.00  0.00           H  
HETATM   67  H13 UNL     1      -4.705  -3.269   3.272  1.00  0.00           H  
HETATM   68  H14 UNL     1      -2.362  -3.917   3.988  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.558  -5.279   4.257  1.00  0.00           H  
HETATM   70  H16 UNL     1      -2.602  -6.394   2.735  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.149  -5.667   1.450  1.00  0.00           H  
HETATM   72  H18 UNL     1      -6.685  -5.671   2.404  1.00  0.00           H  
HETATM   73  H19 UNL     1      -6.669  -4.669   0.779  1.00  0.00           H  
HETATM   74  H20 UNL     1      -5.752  -4.686  -1.242  1.00  0.00           H  
HETATM   75  H21 UNL     1      -6.138  -2.425  -0.072  1.00  0.00           H  
HETATM   76  H22 UNL     1      -7.297  -2.028   1.647  1.00  0.00           H  
HETATM   77  H23 UNL     1      -3.056   1.830   0.861  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.185   1.330   2.887  1.00  0.00           H  
HETATM   79  H25 UNL     1      -0.415   2.689   0.363  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.747   4.276  -0.367  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.457   6.392   0.249  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.331   6.276  -2.161  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.032   7.715  -1.171  1.00  0.00           H  
HETATM   84  H30 UNL     1      -4.774   6.528   0.693  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.197   7.142  -2.640  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.614   8.374  -1.736  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.209   5.795  -1.481  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.752   6.071  -4.180  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.055   4.553  -3.072  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.654   3.064  -3.741  1.00  0.00           H  
HETATM   91  H37 UNL     1      -0.865   0.664  -1.793  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.151   2.143  -0.615  1.00  0.00           H  
HETATM   93  H39 UNL     1       1.049  -3.251  -2.513  1.00  0.00           H  
HETATM   94  H40 UNL     1       2.546  -4.749  -3.620  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   54
CONECT    3    4    5    5
CONECT    4   55
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   56
CONECT    8    9    9   57
CONECT    9   10   11
CONECT   10   58
CONECT   11   12   12   59
CONECT   12   60
CONECT   13   14
CONECT   14   15   15   54
CONECT   15   16   61
CONECT   16   17   51   51
CONECT   17   18
CONECT   18   19   49   62
CONECT   19   20
CONECT   20   21   34   63
CONECT   21   22   64   65
CONECT   22   23
CONECT   23   24   32   66
CONECT   24   25
CONECT   25   26   28   67
CONECT   26   27   68   69
CONECT   27   70
CONECT   28   29   30   71
CONECT   29   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   75
CONECT   33   76
CONECT   34   35   36   77
CONECT   35   78
CONECT   36   37   49   79
CONECT   37   38
CONECT   38   39   47   80
CONECT   39   40
CONECT   40   41   43   81
CONECT   41   42   82   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   89
CONECT   48   90
CONECT   49   50   91
CONECT   50   92
CONECT   51   52   93
CONECT   52   53   54   54
CONECT   53   94
END

HMDB0301959
     RDKit          3D
Kaempferol 7-(3G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
    5.6333   -4.2983   -2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.3640   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.8169   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -3.3470   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -1.7986   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1883    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395   -0.1539    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.5011    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184    0.1513    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    0.8196    2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659   -0.8598    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916   -1.5126    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -1.3673   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.8148   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3195   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.7997   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.3720   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.3735   -0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0402   -0.8063    0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.1075    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5063   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.8018   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -2.2153    1.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4166   -3.1587    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.9175    2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -4.6142    3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -5.4628    2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -4.9587    1.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7303   -5.6829    2.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -4.3215    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1064   -4.7411   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -2.8142    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.5085    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.3972    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5772    1.7518    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.9344   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8781    2.6537   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    3.9929   -1.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7322    4.7101   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    6.0614   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    6.6081   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    6.2059   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    6.7081   -1.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0913    7.8017   -1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    5.8386   -2.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0737    6.2493   -3.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    4.4248   -2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.5914   -3.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.8650   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    1.3766   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.8386   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -3.3490   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -4.3737   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -2.8396   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -4.0906   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    0.1445    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    1.3035    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6132    0.4825    3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   -1.1380    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.2991   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.5215    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.0884    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.3621    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3411   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2344    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.4001    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -3.2693    3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -3.9168    3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -5.2787    4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -6.3940    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -5.6668    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -5.6710    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -4.6693    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.6856   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -2.4249   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2975   -2.0276    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.8298    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.3300    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    2.6890    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    4.2765   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    6.3924    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    6.2757   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    7.7152   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    6.5283    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    7.1417   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    8.3737   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    5.7953   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    6.0708   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    4.5530   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    3.0639   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    0.6640   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    2.1425   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -3.2513   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -4.7490   -3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36 49  1  0
 49 50  1  0
 16 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54  2  1  0
 12  6  1  0
 54 14  1  0
 49 18  1  0
 32 23  1  0
 47 38  1  0
  4 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.662

Monoisotopic Molecular Weight

772.206208308

IUPAC Name

7-{[(2S,4S,5R)-3,5-dihydroxy-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1(CO)O[C@@]([H])(OCC2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C(O)=C(OC4=C3)C3=CC=C(O)C=C3)C([H])(O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)C([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)30(54-32-27(46)24(43)20(39)16(8-35)52-32)28(47)33(53-17)49-12-5-13(37)18-14(6-12)50-29(25(44)22(18)41)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-24,26-28,30-40,42-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24+,26?,27?,28?,30+,31-,32+,33-/m1/s1

InChI Key

UOYDGTLOICLFRN-NBWFVKCCSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111921 )

Ontology

Not Available

Chinese mustard (FooDB: FOOD00027)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	-3.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.85 m³·mol⁻¹	ChemAxon
Polarizability	73.7 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
AllCCS	[M+H]+	253.321	32859911
AllCCS	[M+H-H2O]+	253.156	32859911
AllCCS	[M+Na]+	253.449	32859911
AllCCS	[M+NH4]+	253.427	32859911
AllCCS	[M-H]-	252.457	32859911
AllCCS	[M+Na-2H]-	256.279	32859911
AllCCS	[M+HCOO]-	260.569	32859911
DeepCCS	[M+H]+	234.75	30932474
DeepCCS	[M-H]-	233.097	30932474
DeepCCS	[M-2H]-	267.131	30932474
DeepCCS	[M+Na]+	240.907	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 10V, Positive-QTOF	splash10-052u-0190152600-26050b9fc1220ecc9878	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 20V, Positive-QTOF	splash10-000i-0090121000-8fc0c5e77321351342ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 40V, Positive-QTOF	splash10-00kr-0292220100-f687db9daa30f1512426	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 10V, Negative-QTOF	splash10-0079-1470225900-55f9715dc0156a333310	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 20V, Negative-QTOF	splash10-000i-1490022200-35390c848792640ca1a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 40V, Negative-QTOF	splash10-000i-2390000000-cdded96443e9e5cec83c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 10V, Positive-QTOF	splash10-00di-0000000900-3118caf7b986d07e8e7f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 20V, Positive-QTOF	splash10-00di-0000000900-09e81fa7850d3ede55fb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 40V, Positive-QTOF	splash10-0079-2000009400-92e96aa3210ed3f3441f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 10V, Negative-QTOF	splash10-00di-0000000900-0bed84b540244ca1bb62	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 20V, Negative-QTOF	splash10-00di-0000004900-57b8412e45b18b56350f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(3G-glucosylgentiobioside) 40V, Negative-QTOF	splash10-00y3-3300019300-3c8cd7bbdfde6605b771	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001680

KNApSAcK ID

C00013753

Chemspider ID

24844663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258991

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 7-(3G-glucosylgentiobioside) (HMDB0301959)

MOL for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

3D MOL for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

3D SDF for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

3D-SDF for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

PDB for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

3D PDB for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

SMILES for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

INCHI for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

Structure for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

3D Structure for HMDB0301959 (Kaempferol 7-(3G-glucosylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra