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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:41:21 UTC

Update Date

2021-09-26 23:17:33 UTC

HMDB ID

HMDB0259784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Verbascose

Description

Verbacose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbacose is found, on average, in the highest concentration within soy beans (Glycine max). This could make verbacose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verbacose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Verbascose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Verbascose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02241223362D          

 56 60  0  0  0  0            999 V2000
   -0.0415    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    3.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -1.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 51  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0259784
     RDKit          3D
Verbascose
108112  0  0  0  0  0  0  0  0999 V2000
   12.2691   -0.4458   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   -0.3966   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5486    0.6901   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    0.8520   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068    0.6786    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    0.5539    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    1.4520    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.2389    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.3993   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3519   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.1146   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.3581   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.0471   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.3159   -1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.2333   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.6795   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.8669   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -0.2038   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.3571   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2478   -0.3857   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   -0.3517   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    0.2563    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.1530    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063    0.7974    2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4543   -0.3208    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3227    0.6488   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7423    0.4278    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8330    0.4048    1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7835    1.9697    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2030    3.0571   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2804    1.7055    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    2.4610    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -1.8191   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.7112   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.8845   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -0.9359   -3.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -1.4594   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -2.5080   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.8583    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.0289    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.0574    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.7120    2.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.7504    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    2.1114    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -0.8768   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.9383   -1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.2184    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.3717    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.1487    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -0.2882    2.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574   -0.6463    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623   -0.8843    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270   -0.4070    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394   -1.6548    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    0.4775    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703    1.6829    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5447   -0.2058   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517   -1.3901   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545   -0.1496   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    1.6395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    1.5037    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    2.4813    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.3813    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    1.9655    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.6575   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.1042   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    1.4720   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.0454   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.0736   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    1.8097   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    1.1321   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -0.4282   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583    0.0921   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    0.6782    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9001   -0.8972    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    0.7026    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.7665   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1385   -0.5186   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4005    1.2423    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1729   -0.4711    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.0608    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3086    3.8369    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499    1.9328   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    2.7211    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -2.0499   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -3.5770   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -2.9081   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.3197   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -1.2970   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -2.5177   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.8696    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -1.1049    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7852    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.5794    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.5953    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    2.3708    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.6591   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -2.2686   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.5215    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4309    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.2474    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.4666    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174   -1.4532    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241223362D          

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 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259784

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

> <INCHI_KEY>
FLUADVWHMHPUCG-UHFFFAOYSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8383040544567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-9.841341900666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.971733979279708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57075100656541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914922

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
166.014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259784
     RDKit          3D
Verbascose
108112  0  0  0  0  0  0  0  0999 V2000
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   10.5486    0.6901   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9301    1.6395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8415    2.4813    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.3813    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    1.9655    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.6575   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.1042   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    1.4720   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.0454   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0443    0.7026    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.7665   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1385   -0.5186   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4005    1.2423    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1729   -0.4711    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3469   -3.5770   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6993   -2.5177   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.8696    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -1.1049    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7852    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.5794    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.5953    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7712   -0.6591   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3044   -1.5215    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4309    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.2474    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.4666    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174   -1.4532    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671   -1.8505    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7671    0.0922    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029   -1.7839    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211   -0.0238   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    2.3113    0.1821 H   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  O   UNK     0      -0.077   4.903   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.995   3.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.528   3.830   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.448   2.605   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.980   2.758   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.593   4.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.125   4.444   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.899   1.532   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.286   0.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.206  -1.072   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.746  -2.451   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.512  -3.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.045  -3.677   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.964  -4.903   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.746  -5.210   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.214  -5.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.520  -6.896   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.899  -7.508   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.834  -0.612   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.222  -1.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.834  -3.371   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.214  -3.830   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.593  -1.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.206  -2.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.286  -3.677   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.746  -5.056   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.811   1.379   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.045   0.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.359   0.306   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.746   1.685   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.214   1.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.601   3.218   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.068   3.371   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.455   4.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.375   6.129   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.762   7.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.384  -4.444   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.915  -4.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.834  -5.823   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.068  -7.202   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.351  -3.984   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.738  -2.605   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.658  -1.379   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.190  -1.532   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.053   4.444   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.520   4.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.907   5.976   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.827   7.202   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.222   6.589   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.141   5.363   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.673   5.516   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.286   6.896   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.505   0.459   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.738  -0.919   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.658  -2.145   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.190  -1.992   0.000  0.00  0.00           O+0
CONECT    1    2   34                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   22   39                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   16   21                                                       
CONECT   23   24   29                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   43                                                  
CONECT   29   23   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34    1   33   35                                                  
CONECT   35   34   36   47                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   21   37   39                                                  
CONECT   39   16   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   24   41   43                                                  
CONECT   43   28   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   32   45   47                                                  
CONECT   47   35   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50    3   49   51                                                  
CONECT   51    6   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   10   53   55                                                  
CONECT   55   13   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0259784
HETATM    1  O1  UNL     1      12.269  -0.446  -2.039  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.879  -0.397  -1.971  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.549   0.690  -0.942  1.00  0.00           C  
HETATM    4  O2  UNL     1       9.206   0.852  -0.771  1.00  0.00           O  
HETATM    5  C3  UNL     1       8.707   0.679   0.489  1.00  0.00           C  
HETATM    6  O3  UNL     1       7.336   0.554   0.409  1.00  0.00           O  
HETATM    7  C4  UNL     1       6.621   1.452   1.162  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.115   1.239   1.004  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.702   1.399  -0.289  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.014   0.352  -0.851  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.763   0.115  -0.300  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.733   0.358  -1.178  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.384   0.047  -0.539  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.657   0.316  -1.367  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.864  -0.233  -0.878  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.819   0.679  -0.798  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.937   0.867  -1.425  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.979  -0.204  -1.350  1.00  0.00           C  
HETATM   19  O8  UNL     1      -6.166   0.357  -1.972  1.00  0.00           O  
HETATM   20  C12 UNL     1      -7.248  -0.386  -1.451  1.00  0.00           C  
HETATM   21  O9  UNL     1      -7.177  -0.352  -0.084  1.00  0.00           O  
HETATM   22  C13 UNL     1      -8.218   0.256   0.564  1.00  0.00           C  
HETATM   23  C14 UNL     1      -7.911   0.153   2.067  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.706   0.797   2.353  1.00  0.00           O  
HETATM   25  O11 UNL     1      -9.454  -0.321   0.327  1.00  0.00           O  
HETATM   26  C15 UNL     1     -10.323   0.649  -0.090  1.00  0.00           C  
HETATM   27  C16 UNL     1     -11.742   0.428   0.395  1.00  0.00           C  
HETATM   28  O12 UNL     1     -11.833   0.405   1.767  1.00  0.00           O  
HETATM   29  C17 UNL     1      -9.784   1.970   0.425  1.00  0.00           C  
HETATM   30  O13 UNL     1     -10.203   3.057  -0.300  1.00  0.00           O  
HETATM   31  C18 UNL     1      -8.280   1.705   0.235  1.00  0.00           C  
HETATM   32  O14 UNL     1      -7.541   2.461   1.143  1.00  0.00           O  
HETATM   33  C19 UNL     1      -7.088  -1.819  -1.978  1.00  0.00           C  
HETATM   34  O15 UNL     1      -6.914  -2.711  -0.935  1.00  0.00           O  
HETATM   35  C20 UNL     1      -5.899  -1.884  -2.890  1.00  0.00           C  
HETATM   36  O16 UNL     1      -5.997  -0.936  -3.923  1.00  0.00           O  
HETATM   37  C21 UNL     1      -4.653  -1.459  -2.094  1.00  0.00           C  
HETATM   38  O17 UNL     1      -4.290  -2.508  -1.275  1.00  0.00           O  
HETATM   39  C22 UNL     1      -1.682  -0.858   0.506  1.00  0.00           C  
HETATM   40  O18 UNL     1      -2.974  -1.029   1.069  1.00  0.00           O  
HETATM   41  C23 UNL     1      -0.960   0.057   1.460  1.00  0.00           C  
HETATM   42  O19 UNL     1      -0.506  -0.712   2.524  1.00  0.00           O  
HETATM   43  C24 UNL     1       0.204   0.750   0.775  1.00  0.00           C  
HETATM   44  O20 UNL     1      -0.034   2.111   0.622  1.00  0.00           O  
HETATM   45  C25 UNL     1       4.878  -0.877  -0.868  1.00  0.00           C  
HETATM   46  O21 UNL     1       4.217  -1.938  -1.496  1.00  0.00           O  
HETATM   47  C26 UNL     1       5.251  -1.218   0.551  1.00  0.00           C  
HETATM   48  O22 UNL     1       4.505  -2.372   0.892  1.00  0.00           O  
HETATM   49  C27 UNL     1       4.828  -0.149   1.542  1.00  0.00           C  
HETATM   50  O23 UNL     1       5.563  -0.288   2.719  1.00  0.00           O  
HETATM   51  C28 UNL     1       9.257  -0.646   1.035  1.00  0.00           C  
HETATM   52  O24 UNL     1       8.562  -0.884   2.241  1.00  0.00           O  
HETATM   53  C29 UNL     1      10.727  -0.407   1.310  1.00  0.00           C  
HETATM   54  O25 UNL     1      11.339  -1.655   1.400  1.00  0.00           O  
HETATM   55  C30 UNL     1      11.361   0.477   0.287  1.00  0.00           C  
HETATM   56  O26 UNL     1      11.770   1.683   0.876  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.545  -0.206  -2.939  1.00  0.00           H  
HETATM   58  H2  UNL     1      10.552  -1.390  -1.599  1.00  0.00           H  
HETATM   59  H3  UNL     1      10.454  -0.150  -2.956  1.00  0.00           H  
HETATM   60  H4  UNL     1      10.930   1.640  -1.423  1.00  0.00           H  
HETATM   61  H5  UNL     1       9.031   1.504   1.160  1.00  0.00           H  
HETATM   62  H6  UNL     1       6.841   2.481   0.813  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.898   1.381   2.231  1.00  0.00           H  
HETATM   64  H8  UNL     1       4.609   1.965   1.669  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.857   0.658  -1.933  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.828  -0.104  -2.169  1.00  0.00           H  
HETATM   67  H11 UNL     1       1.713   1.472  -1.341  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.384  -1.045  -0.332  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.047  -1.074  -1.610  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.439   1.810  -1.023  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.821   1.132  -2.538  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.287  -0.428  -0.321  1.00  0.00           H  
HETATM   73  H17 UNL     1      -8.158   0.092  -1.866  1.00  0.00           H  
HETATM   74  H18 UNL     1      -8.691   0.678   2.654  1.00  0.00           H  
HETATM   75  H19 UNL     1      -7.900  -0.897   2.410  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.044   0.703   1.650  1.00  0.00           H  
HETATM   77  H21 UNL     1     -10.361   0.766  -1.208  1.00  0.00           H  
HETATM   78  H22 UNL     1     -12.139  -0.519  -0.025  1.00  0.00           H  
HETATM   79  H23 UNL     1     -12.401   1.242   0.029  1.00  0.00           H  
HETATM   80  H24 UNL     1     -12.173  -0.471   2.074  1.00  0.00           H  
HETATM   81  H25 UNL     1      -9.995   2.061   1.524  1.00  0.00           H  
HETATM   82  H26 UNL     1     -10.309   3.837   0.313  1.00  0.00           H  
HETATM   83  H27 UNL     1      -8.050   1.933  -0.813  1.00  0.00           H  
HETATM   84  H28 UNL     1      -8.155   2.721   1.869  1.00  0.00           H  
HETATM   85  H29 UNL     1      -8.017  -2.050  -2.562  1.00  0.00           H  
HETATM   86  H30 UNL     1      -7.347  -3.577  -1.052  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.785  -2.908  -3.281  1.00  0.00           H  
HETATM   88  H32 UNL     1      -6.151  -1.320  -4.803  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.893  -1.297  -2.897  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.699  -2.518  -0.388  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.257  -1.870   0.460  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.847  -1.105   2.040  1.00  0.00           H  
HETATM   93  H37 UNL     1      -1.683   0.785   1.872  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.954  -1.579   2.627  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.095   0.595   1.381  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.670   2.371   1.363  1.00  0.00           H  
HETATM   97  H41 UNL     1       5.771  -0.659  -1.486  1.00  0.00           H  
HETATM   98  H42 UNL     1       3.519  -2.269  -0.846  1.00  0.00           H  
HETATM   99  H43 UNL     1       6.304  -1.522   0.678  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.449  -2.431   1.880  1.00  0.00           H  
HETATM  101  H45 UNL     1       3.757  -0.247   1.819  1.00  0.00           H  
HETATM  102  H46 UNL     1       5.275   0.467   3.320  1.00  0.00           H  
HETATM  103  H47 UNL     1       9.117  -1.453   0.315  1.00  0.00           H  
HETATM  104  H48 UNL     1       8.567  -1.851   2.388  1.00  0.00           H  
HETATM  105  H49 UNL     1      10.767   0.092   2.315  1.00  0.00           H  
HETATM  106  H50 UNL     1      11.703  -1.784   2.315  1.00  0.00           H  
HETATM  107  H51 UNL     1      12.321  -0.024  -0.033  1.00  0.00           H  
HETATM  108  H52 UNL     1      12.079   2.311   0.182  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7
CONECT    7    8   62   63
CONECT    8    9   49   64
CONECT    9   10
CONECT   10   11   45   65
CONECT   11   12
CONECT   12   13   66   67
CONECT   13   14   43   68
CONECT   14   15
CONECT   15   16   39   69
CONECT   16   17
CONECT   17   18   70   71
CONECT   18   19   37   72
CONECT   19   20
CONECT   20   21   33   73
CONECT   21   22
CONECT   22   23   25   31
CONECT   23   24   74   75
CONECT   24   76
CONECT   25   26
CONECT   26   27   29   77
CONECT   27   28   78   79
CONECT   28   80
CONECT   29   30   31   81
CONECT   30   82
CONECT   31   32   83
CONECT   32   84
CONECT   33   34   35   85
CONECT   34   86
CONECT   35   36   37   87
CONECT   36   88
CONECT   37   38   89
CONECT   38   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   43   93
CONECT   42   94
CONECT   43   44   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   49   99
CONECT   48  100
CONECT   49   50  101
CONECT   50  102
CONECT   51   52   53  103
CONECT   52  104
CONECT   53   54   55  105
CONECT   54  106
CONECT   55   56  107
CONECT   56  108
END

HMDB0259784
     RDKit          3D
Verbascose
108112  0  0  0  0  0  0  0  0999 V2000
   12.2691   -0.4458   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   -0.3966   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5486    0.6901   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    0.8520   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068    0.6786    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    0.5539    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    1.4520    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.2389    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.3993   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3519   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.1146   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.3581   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.0471   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.3159   -1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.2333   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.6795   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.8669   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -0.2038   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.3571   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2478   -0.3857   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   -0.3517   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    0.2563    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.1530    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063    0.7974    2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4543   -0.3208    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3227    0.6488   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7423    0.4278    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8330    0.4048    1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7835    1.9697    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2030    3.0571   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2804    1.7055    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    2.4610    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -1.8191   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.7112   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.8845   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -0.9359   -3.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -1.4594   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -2.5080   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.8583    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.0289    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.0574    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.7120    2.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.7504    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    2.1114    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -0.8768   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.9383   -1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.2184    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.3717    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.1487    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -0.2882    2.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574   -0.6463    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623   -0.8843    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270   -0.4070    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394   -1.6548    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3611    0.4775    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703    1.6829    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5447   -0.2058   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517   -1.3901   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545   -0.1496   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    1.6395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    1.5037    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    2.4813    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.3813    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    1.9655    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.6575   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.1042   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    1.4720   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.0454   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.0736   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    1.8097   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    1.1321   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -0.4282   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583    0.0921   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    0.6782    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9001   -0.8972    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    0.7026    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.7665   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1385   -0.5186   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4005    1.2423    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1729   -0.4711    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.0608    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3086    3.8369    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499    1.9328   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    2.7211    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -2.0499   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -3.5770   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -2.9081   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.3197   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -1.2970   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -2.5177   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.8696    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -1.1049    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7852    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.5794    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.5953    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    2.3708    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.6591   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -2.2686   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.5215    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4309    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.2474    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.4666    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174   -1.4532    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671   -1.8505    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7671    0.0922    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029   -1.7839    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211   -0.0238   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    2.3113    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  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
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  5 51  1  0
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  3 60  1  0
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 42 94  1  0
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 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
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 52104  1  0
 53105  1  0
 54106  1  0
 55107  1  0
 56108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Molecular Weight

828.7183

Monoisotopic Molecular Weight

828.274681836

IUPAC Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

InChI Key

FLUADVWHMHPUCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a pentasaccharide (CPD-8065 )

Ontology

Not Available

Soy bean (FooDB: FOOD00085)

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	-2.7	ALOGPS
logP	-9.8	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.01 m³·mol⁻¹	ChemAxon
Polarizability	78.84 Å³	ChemAxon
Number of Rings	5	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]+	259.143	32859911
AllCCS	[M+H-H2O]+	259.432	32859911
AllCCS	[M+Na]+	258.727	32859911
AllCCS	[M+NH4]+	258.827	32859911
AllCCS	[M-H]-	244.906	32859911
AllCCS	[M+Na-2H]-	247.803	32859911
AllCCS	[M+HCOO]-	251.109	32859911
DeepCCS	[M+H]+	264.784	30932474
DeepCCS	[M-H]-	262.959	30932474
DeepCCS	[M-2H]-	296.2	30932474
DeepCCS	[M+Na]+	270.464	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verbascose	OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O	4329.0	Standard polar	33892256
Verbascose	OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O	6121.5	Standard non polar	33892256
Verbascose	OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O	6840.8	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 - Verbascose 10V, Positive-QTOF	splash10-01q9-0900000000-c45885b46d399668fbf4	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascose 20V, Positive-QTOF	splash10-03ea-0902114000-cd6b2697dc770b2a831a	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascose 40V, Positive-QTOF	splash10-03dl-9800000000-8aaa4da851b09af2b065	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascose 10V, Negative-QTOF	splash10-03di-2900000010-3fbd15b8f7e844949b9c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascose 20V, Negative-QTOF	splash10-01t9-1900000000-3a9186af14af267c5c79	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascose 40V, Negative-QTOF	splash10-004m-5911000000-08236b85849911f37b20	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB005665

KNApSAcK ID

Not Available

Chemspider ID

3775062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4582575

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Verbascose (HMDB0259784)

MOL for HMDB0259784 (Verbascose)

3D MOL for HMDB0259784 (Verbascose)

3D SDF for HMDB0259784 (Verbascose)

3D-SDF for HMDB0259784 (Verbascose)

PDB for HMDB0259784 (Verbascose)

3D PDB for HMDB0259784 (Verbascose)

SMILES for HMDB0259784 (Verbascose)

INCHI for HMDB0259784 (Verbascose)

Structure for HMDB0259784 (Verbascose)

3D Structure for HMDB0259784 (Verbascose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra