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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:15:14 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035296

Secondary Accession Numbers

HMDB35296

Metabolite Identification

Common Name

Fevicordin B 2-gentiobioside

Description

Fevicordin B 2-gentiobioside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Fevicordin B 2-gentiobioside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210202D          

 61 66  0  0  0  0            999 V2000
   -2.5386   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -0.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    0.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    0.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -2.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    4.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 59  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0035296
     RDKit          3D
Fevicordin B 2-gentiobioside
125130  0  0  0  0  0  0  0  0999 V2000
   11.0118   -2.4770    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -1.0203    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142   -0.2372    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -0.4829    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    0.8945    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    1.0128    2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7869    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.2922    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.4415   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    0.7270   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    1.6353   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.0116   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -1.4712   -2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    0.4350   -3.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.2846   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    1.7676   -2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.9466   -4.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    1.9544   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.2334   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.2289    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.0926   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.1709    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.0289    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.2012    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.1201    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.2176    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.3993    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.4829    0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -0.6396    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.6871    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -1.9957    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094   -2.8301    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506   -2.4581   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294   -1.3312   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2571   -1.6359   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -0.4918   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191   -0.7960   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9807   -1.8331   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5305    0.7091   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9877    1.8585   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    0.8316   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483    1.5161   -3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689   -0.5272   -1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -1.1462   -3.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -0.9414    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4196   -1.1370    2.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    0.4760    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.2602    2.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327    0.6077    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.7651    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4828    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6621    3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.3810    2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.4834    4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.0542   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.2058   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.1905   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.1942   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.0064   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.0064   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.7630   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121   -3.0891    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1299   -2.8335    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -2.6750    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    0.0603    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575    1.0906    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    1.8981    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648    1.1607    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    2.3070    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    2.4958    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381    1.0870   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    2.3487    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0058   -0.6185   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    0.8342    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.0110   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -1.6415   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -1.8119   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    1.3544   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -0.2127   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    2.4229   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    1.0703   -4.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.5615   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    3.0485   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.9708   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.9174    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    1.7862    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.0773   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.0538    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    1.2892    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.9086    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.3201    3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.1561   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.8220    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -2.7920    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -3.8593    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -3.0525    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0302   -0.6289    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0517   -0.3061    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0316    0.1167   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3027   -1.1733   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210202D          

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M  END
> <DATABASE_ID>
HMDB0035296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

> <INCHI_KEY>
VZFXZQQZJZPIGO-UHFFFAOYSA-N

> <FORMULA>
C43H64O18

> <MOLECULAR_WEIGHT>
868.9575

> <EXACT_MASS>
868.409265244

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.08374067665302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.03775798433333262

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875729355859454

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.228102146237468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
211.04280000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035296
     RDKit          3D
Fevicordin B 2-gentiobioside
125130  0  0  0  0  0  0  0  0999 V2000
   11.0118   -2.4770    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -1.0203    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142   -0.2372    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -0.4829    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    0.8945    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    1.0128    2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7869    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.2922    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4322    0.7270   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    1.6353   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.0116   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.739  -4.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.739  -5.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.406  -6.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.075  -5.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.075  -4.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.406  -3.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.742  -6.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.588  -5.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.588  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.742  -3.472   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.916  -3.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.916  -1.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.588  -1.173   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.742  -1.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.372  -3.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.269  -2.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.372  -1.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.372   0.072   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.916  -0.398   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.075  -1.173   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.742  -5.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.406  -8.093   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.074  -6.552   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.074  -3.472   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.705   0.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.038   0.072   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.371   0.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.704   0.072   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.037   0.840   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.704  -1.469   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.037  -0.698   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.039   0.840   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.372   1.613   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.810  -2.704   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.705   2.381   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.971  -0.722   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.737  -2.060   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.752   0.606   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.407  -2.704   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.407  -1.158   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.743  -0.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.079  -1.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.079  -2.704   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.743  -3.472   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.743  -5.013   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.414  -3.472   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.414  -0.398   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.743   1.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.079   1.924   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.079   3.465   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.743   4.235   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.743   5.779   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.079   6.552   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.414   5.779   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.414   4.235   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.752   3.465   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.752   6.552   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.079   8.093   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.407   6.552   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.074   5.779   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.916  -5.013   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   21                                             
CONECT   11    9   12   15   61                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   20                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   25   32   33                                             
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   10                                                            
CONECT   22    3                                                            
CONECT   23    2                                                            
CONECT   24    1   39                                                       
CONECT   25   18   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   36                                                       
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   16                                                            
CONECT   35   25                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   24   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   39   43   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   50   54   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59                                                            
CONECT   61   11                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0035296
HETATM    1  C1  UNL     1      11.012  -2.477   1.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.731  -1.020   0.982  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.514  -0.237   0.374  1.00  0.00           O  
HETATM    4  O2  UNL     1       9.606  -0.483   1.575  1.00  0.00           O  
HETATM    5  C3  UNL     1       9.282   0.894   1.536  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.969   1.013   2.324  1.00  0.00           C  
HETATM    7  C5  UNL     1      10.289   1.787   2.171  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.993   1.292   0.104  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.805   0.442  -0.347  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.432   0.727  -1.747  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.079   1.635  -2.267  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.405   0.012  -2.469  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.733  -1.471  -2.563  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.648   0.435  -3.856  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.981   0.285  -2.310  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.735   1.768  -2.687  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.706   1.947  -4.073  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.338   1.954  -2.171  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.364   1.233  -0.837  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.128   2.229   0.055  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.023   1.093  -0.185  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.221   1.171   1.294  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.734  -0.029   2.089  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.309  -0.201   1.737  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.000  -0.120   0.399  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.320  -0.218   0.014  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.348  -0.399   0.965  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.625  -0.483   0.517  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.847  -0.640   1.067  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.570  -1.687   0.467  1.00  0.00           O  
HETATM   31  C24 UNL     1      -6.665  -1.996   1.275  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.709  -2.830   0.602  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.251  -2.458  -0.550  1.00  0.00           O  
HETATM   34  C26 UNL     1      -8.929  -1.331  -0.744  1.00  0.00           C  
HETATM   35  O9  UNL     1     -10.257  -1.636  -1.170  1.00  0.00           O  
HETATM   36  C27 UNL     1     -10.993  -0.492  -0.983  1.00  0.00           C  
HETATM   37  C28 UNL     1     -12.419  -0.796  -1.457  1.00  0.00           C  
HETATM   38  O10 UNL     1     -12.981  -1.833  -0.737  1.00  0.00           O  
HETATM   39  C29 UNL     1     -10.530   0.709  -1.737  1.00  0.00           C  
HETATM   40  O11 UNL     1     -10.988   1.858  -1.064  1.00  0.00           O  
HETATM   41  C30 UNL     1      -9.022   0.832  -1.843  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.748   1.516  -3.028  1.00  0.00           O  
HETATM   43  C31 UNL     1      -8.369  -0.527  -1.918  1.00  0.00           C  
HETATM   44  O13 UNL     1      -8.816  -1.146  -3.083  1.00  0.00           O  
HETATM   45  C32 UNL     1      -7.099  -0.941   2.212  1.00  0.00           C  
HETATM   46  O14 UNL     1      -8.420  -1.137   2.603  1.00  0.00           O  
HETATM   47  C33 UNL     1      -6.922   0.476   1.732  1.00  0.00           C  
HETATM   48  O15 UNL     1      -6.597   1.260   2.875  1.00  0.00           O  
HETATM   49  C34 UNL     1      -5.733   0.608   0.817  1.00  0.00           C  
HETATM   50  O16 UNL     1      -5.005   1.765   1.103  1.00  0.00           O  
HETATM   51  C35 UNL     1      -2.028  -0.483   2.309  1.00  0.00           C  
HETATM   52  O17 UNL     1      -2.948  -0.662   3.294  1.00  0.00           O  
HETATM   53  C36 UNL     1      -0.682  -0.381   2.682  1.00  0.00           C  
HETATM   54  C37 UNL     1      -0.251  -0.483   4.098  1.00  0.00           C  
HETATM   55  C38 UNL     1       1.091   0.054  -0.607  1.00  0.00           C  
HETATM   56  C39 UNL     1       0.382   0.206  -1.930  1.00  0.00           C  
HETATM   57  C40 UNL     1       1.929  -1.190  -0.785  1.00  0.00           C  
HETATM   58  O18 UNL     1       1.635  -2.194  -0.207  1.00  0.00           O  
HETATM   59  C41 UNL     1       3.057  -1.006  -1.693  1.00  0.00           C  
HETATM   60  C42 UNL     1       4.130  -0.006  -1.153  1.00  0.00           C  
HETATM   61  C43 UNL     1       4.671  -0.763  -0.010  1.00  0.00           C  
HETATM   62  H1  UNL     1      10.212  -3.089   0.576  1.00  0.00           H  
HETATM   63  H2  UNL     1      11.130  -2.834   2.095  1.00  0.00           H  
HETATM   64  H3  UNL     1      11.954  -2.675   0.488  1.00  0.00           H  
HETATM   65  H4  UNL     1       7.393   0.060   2.239  1.00  0.00           H  
HETATM   66  H5  UNL     1       8.257   1.091   3.412  1.00  0.00           H  
HETATM   67  H6  UNL     1       7.418   1.898   1.973  1.00  0.00           H  
HETATM   68  H7  UNL     1      10.965   1.161   2.792  1.00  0.00           H  
HETATM   69  H8  UNL     1      10.933   2.307   1.429  1.00  0.00           H  
HETATM   70  H9  UNL     1       9.778   2.496   2.851  1.00  0.00           H  
HETATM   71  H10 UNL     1       9.838   1.087  -0.548  1.00  0.00           H  
HETATM   72  H11 UNL     1       8.651   2.349   0.133  1.00  0.00           H  
HETATM   73  H12 UNL     1       8.006  -0.618  -0.150  1.00  0.00           H  
HETATM   74  H13 UNL     1       6.965   0.834   0.299  1.00  0.00           H  
HETATM   75  H14 UNL     1       5.775  -2.011  -2.662  1.00  0.00           H  
HETATM   76  H15 UNL     1       7.270  -1.642  -3.519  1.00  0.00           H  
HETATM   77  H16 UNL     1       7.361  -1.812  -1.707  1.00  0.00           H  
HETATM   78  H17 UNL     1       6.952   1.354  -3.864  1.00  0.00           H  
HETATM   79  H18 UNL     1       4.520  -0.213  -3.260  1.00  0.00           H  
HETATM   80  H19 UNL     1       5.501   2.423  -2.311  1.00  0.00           H  
HETATM   81  H20 UNL     1       4.486   1.070  -4.479  1.00  0.00           H  
HETATM   82  H21 UNL     1       2.691   1.562  -2.929  1.00  0.00           H  
HETATM   83  H22 UNL     1       3.196   3.049  -1.993  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.723   2.971  -0.566  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.413   2.917   0.564  1.00  0.00           H  
HETATM   86  H25 UNL     1       4.867   1.786   0.699  1.00  0.00           H  
HETATM   87  H26 UNL     1       1.510   2.077  -0.464  1.00  0.00           H  
HETATM   88  H27 UNL     1       1.680   2.054   1.754  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.259   1.289   1.646  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.353  -0.909   2.037  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.755   0.320   3.151  1.00  0.00           H  
HETATM   92  H31 UNL     1      -1.681  -0.156  -1.000  1.00  0.00           H  
HETATM   93  H32 UNL     1      -4.812  -0.822   2.150  1.00  0.00           H  
HETATM   94  H33 UNL     1      -6.162  -2.792   1.995  1.00  0.00           H  
HETATM   95  H34 UNL     1      -7.240  -3.859   0.429  1.00  0.00           H  
HETATM   96  H35 UNL     1      -8.486  -3.052   1.399  1.00  0.00           H  
HETATM   97  H36 UNL     1      -9.030  -0.629   0.099  1.00  0.00           H  
HETATM   98  H37 UNL     1     -11.052  -0.306   0.115  1.00  0.00           H  
HETATM   99  H38 UNL     1     -13.032   0.117  -1.480  1.00  0.00           H  
HETATM  100  H39 UNL     1     -12.303  -1.173  -2.506  1.00  0.00           H  
HETATM  101  H40 UNL     1     -13.164  -2.648  -1.282  1.00  0.00           H  
HETATM  102  H41 UNL     1     -10.961   0.710  -2.756  1.00  0.00           H  
HETATM  103  H42 UNL     1     -11.970   1.961  -1.214  1.00  0.00           H  
HETATM  104  H43 UNL     1      -8.665   1.411  -0.954  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.775   2.497  -2.839  1.00  0.00           H  
HETATM  106  H45 UNL     1      -7.292  -0.424  -1.869  1.00  0.00           H  
HETATM  107  H46 UNL     1      -8.449  -0.665  -3.877  1.00  0.00           H  
HETATM  108  H47 UNL     1      -6.532  -1.051   3.214  1.00  0.00           H  
HETATM  109  H48 UNL     1      -8.454  -1.896   3.241  1.00  0.00           H  
HETATM  110  H49 UNL     1      -7.815   0.950   1.325  1.00  0.00           H  
HETATM  111  H50 UNL     1      -6.049   0.688   3.462  1.00  0.00           H  
HETATM  112  H51 UNL     1      -5.953   0.631  -0.244  1.00  0.00           H  
HETATM  113  H52 UNL     1      -5.682   2.503   1.075  1.00  0.00           H  
HETATM  114  H53 UNL     1      -2.892  -0.672   4.266  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.024  -1.050   4.674  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.715  -1.051   4.121  1.00  0.00           H  
HETATM  117  H56 UNL     1      -0.154   0.542   4.499  1.00  0.00           H  
HETATM  118  H57 UNL     1       1.037   0.106  -2.820  1.00  0.00           H  
HETATM  119  H58 UNL     1      -0.242  -0.748  -2.078  1.00  0.00           H  
HETATM  120  H59 UNL     1      -0.351   1.019  -1.971  1.00  0.00           H  
HETATM  121  H60 UNL     1       2.840  -0.754  -2.726  1.00  0.00           H  
HETATM  122  H61 UNL     1       3.577  -2.013  -1.744  1.00  0.00           H  
HETATM  123  H62 UNL     1       4.938  -0.207   0.902  1.00  0.00           H  
HETATM  124  H63 UNL     1       5.494  -1.416  -0.368  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.946  -1.544   0.386  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   65   66   67
CONECT    7   68   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   75   76   77
CONECT   14   78
CONECT   15   16   60   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82   83
CONECT   19   20   21   60
CONECT   20   84   85   86
CONECT   21   22   55   87
CONECT   22   23   88   89
CONECT   23   24   90   91
CONECT   24   25   25   53
CONECT   25   26   55
CONECT   26   27   27   92
CONECT   27   28   51
CONECT   28   29
CONECT   29   30   49   93
CONECT   30   31
CONECT   31   32   45   94
CONECT   32   33   95   96
CONECT   33   34
CONECT   34   35   43   97
CONECT   35   36
CONECT   36   37   39   98
CONECT   37   38   99  100
CONECT   38  101
CONECT   39   40   41  102
CONECT   40  103
CONECT   41   42   43  104
CONECT   42  105
CONECT   43   44  106
CONECT   44  107
CONECT   45   46   47  108
CONECT   46  109
CONECT   47   48   49  110
CONECT   48  111
CONECT   49   50  112
CONECT   50  113
CONECT   51   52   53   53
CONECT   52  114
CONECT   53   54
CONECT   54  115  116  117
CONECT   55   56   57
CONECT   56  118  119  120
CONECT   57   58   58   59
CONECT   59   60  121  122
CONECT   60   61
CONECT   61  123  124  125
END

HMDB0035296
     RDKit          3D
Fevicordin B 2-gentiobioside
125130  0  0  0  0  0  0  0  0999 V2000
   11.0118   -2.4770    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -1.0203    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142   -0.2372    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -0.4829    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    0.8945    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    1.0128    2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7869    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.2922    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.4415   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    0.7270   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    1.6353   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.0116   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -1.4712   -2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    0.4350   -3.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.2846   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    1.7676   -2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.9466   -4.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    1.9544   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.2334   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.2289    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.0926   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.1709    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.0289    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.2012    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.1201    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.2176    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.3993    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.4829    0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -0.6396    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.6871    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -1.9957    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094   -2.8301    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506   -2.4581   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294   -1.3312   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2571   -1.6359   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -0.4918   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191   -0.7960   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9807   -1.8331   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5305    0.7091   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9877    1.8585   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    0.8316   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483    1.5161   -3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689   -0.5272   -1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -1.1462   -3.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -0.9414    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4196   -1.1370    2.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    0.4760    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.2602    2.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327    0.6077    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.7651    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4828    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6621    3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.3810    2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.4834    4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.0542   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.2058   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.1905   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0571   -1.0064   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8405   -0.7539   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -2.0127   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -0.2075    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -1.4157   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -1.5444    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetic acid	Generator

Chemical Formula

C₄₃H₆₄O₁₈

Average Molecular Weight

868.9575

Monoisotopic Molecular Weight

868.409265244

IUPAC Name

6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

Traditional Name

CAS Registry Number

151589-22-9

SMILES

CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

InChI Key

VZFXZQQZJZPIGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 167 °C	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	0.68 g/L	ALOGPS
logP	1.36	ALOGPS
logP	-0.038	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	211.04 m³·mol⁻¹	ChemAxon
Polarizability	90.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	309.36	30932474
DeepCCS	[M+Na]+	283.88	30932474
AllCCS	[M+H]+	275.6	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	275.4	32859911
AllCCS	[M+Na]+	275.4	32859911
AllCCS	[M-H]-	264.3	32859911
AllCCS	[M+Na-2H]-	270.5	32859911
AllCCS	[M+HCOO]-	277.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fevicordin B 2-gentiobioside	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C	4196.3	Standard polar	33892256
Fevicordin B 2-gentiobioside	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C	5484.4	Standard non polar	33892256
Fevicordin B 2-gentiobioside	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C	6269.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 10V, Positive-QTOF	splash10-0ufs-0001051090-61f043edd91c8c18e0d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 20V, Positive-QTOF	splash10-002v-0303691130-8c8d078b0ecac59ea886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 40V, Positive-QTOF	splash10-0f7a-2418290020-7d5b68cb85667c3510ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 10V, Negative-QTOF	splash10-05ot-6731031190-f3b6ae88b6fcc5d55187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 20V, Negative-QTOF	splash10-0a6v-5911041020-b4300bff87586680def5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 40V, Negative-QTOF	splash10-052f-9212260000-e562f23ceab79e74af9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 10V, Positive-QTOF	splash10-052f-1200103970-a53a5358c65d35e8b35f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 20V, Positive-QTOF	splash10-0006-9600003360-a9002311453702e9eba7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 40V, Positive-QTOF	splash10-014i-9400012110-4aa68c04afad7da44725	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 10V, Negative-QTOF	splash10-0a4i-0000000190-d4b7cd14644d9a5248e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 20V, Negative-QTOF	splash10-0a4i-9000000020-e62b5c6e9490e04f3bc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fevicordin B 2-gentiobioside 40V, Negative-QTOF	splash10-0a4i-9010104550-b24598ad8e4385183f1c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB013963

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

131751699

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Fevicordin B 2-gentiobioside (HMDB0035296)

MOL for HMDB0035296 (Fevicordin B 2-gentiobioside)

3D MOL for HMDB0035296 (Fevicordin B 2-gentiobioside)

3D SDF for HMDB0035296 (Fevicordin B 2-gentiobioside)

3D-SDF for HMDB0035296 (Fevicordin B 2-gentiobioside)

PDB for HMDB0035296 (Fevicordin B 2-gentiobioside)

3D PDB for HMDB0035296 (Fevicordin B 2-gentiobioside)

SMILES for HMDB0035296 (Fevicordin B 2-gentiobioside)

INCHI for HMDB0035296 (Fevicordin B 2-gentiobioside)

Structure for HMDB0035296 (Fevicordin B 2-gentiobioside)

3D Structure for HMDB0035296 (Fevicordin B 2-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra