Hmdb loader

Showing metabocard for Momordicoside B (HMDB0035169)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:03 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035169
Secondary Accession Numbers
  • HMDB35169
Metabolite Identification
Common NameMomordicoside B
DescriptionMomordicoside B, also known as piperonylamine, belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Momordicoside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862677
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035169 (Momordicoside B)


  Mrv0541 05061308162D          

 66 72  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8269    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    6.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    6.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    4.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    3.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    4.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 35  1  0  0  0  0
 42 37  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 22  1  0  0  0  0
 43 28  1  0  0  0  0
 44  4  1  0  0  0  0
 44  5  1  0  0  0  0
 44 39  1  0  0  0  0
 45  6  1  0  0  0  0
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 45 23  1  0  0  0  0
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 46  7  1  0  0  0  0
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 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 35  1  0  0  0  0
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 59 39  1  0  0  0  0
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 61 18  1  0  0  0  0
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 65 28  1  0  0  0  0
 65 42  1  0  0  0  0
 66 38  1  0  0  0  0
 66 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035169 (Momordicoside B)

HMDB0035169
     RDKit          3D
Momordicoside B
146152  0  0  0  0  0  0  0  0999 V2000
    8.1212    2.1804    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    0.6891    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.0452    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    0.5292    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.4742    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -2.4535    1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335   -1.6396    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014   -0.6739    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739   -2.9865    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -3.1978   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -3.0518    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -4.0359    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    0.5029   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.7890   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.7166   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.7983   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.3898   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.0809   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.4795   -3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    1.6170   -3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.8254   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.9373   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.6587    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.7299    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.2915   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    1.8701   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.4839   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.7156    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985    0.1017    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -0.5905    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -1.2520    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -1.8269    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2871   -3.1763    2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -3.5776    3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -5.0249    4.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -5.8842    3.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247   -2.7475    5.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830   -2.2314    5.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5420   -1.5832    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8916   -1.8315    4.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -1.2562    3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.8938    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    0.8915   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.1227   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531   -0.0161   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -1.3187   -1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3721   -1.8878   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -1.2062   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -1.0491   -4.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7674    0.1042   -2.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0211   -0.1654   -2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9141    0.9028   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7686    1.7045   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    2.1918   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    2.0490   -2.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    2.6636   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.7247   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.9815   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    3.4766   -1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.3217   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.1818   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    3.5438   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    2.3587    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.3266    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.9731   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.0231    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    2.3670    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    2.2739    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    2.8687    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    0.6447   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.1500    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4880    1.2748    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -1.7022    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -3.0878    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224   -1.6890   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -0.4132   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -3.3993    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -4.0096   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361   -2.2743   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251   -3.4940    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5346   -2.0163    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -3.6750    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -4.6513    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    1.1926   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -0.9110   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -1.7021   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.0485   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.2714   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.4770   -3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    2.4039   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    0.6970   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035169 (Momordicoside B)


  Mrv0541 05061308162D          

 66 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035169

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(OC6OCC(O)C(O)C6O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3

> <INCHI_KEY>
MOWDSRSBTXORLO-UHFFFAOYSA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.1267

> <EXACT_MASS>
948.529380378

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
101.62418091859095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-1.144133944

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.191683348129184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754097364860897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512626

> <JCHEM_POLAR_SURFACE_AREA>
318.37000000000006

> <JCHEM_REFRACTIVITY>
231.08230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035169 (Momordicoside B)

HMDB0035169
     RDKit          3D
Momordicoside B
146152  0  0  0  0  0  0  0  0999 V2000
    8.1212    2.1804    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    0.6891    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.0452    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    0.5292    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.4742    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -2.4535    1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335   -1.6396    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014   -0.6739    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739   -2.9865    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -3.1978   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -3.0518    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -4.0359    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    0.5029   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.7890   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.7166   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.7983   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.3898   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.0809   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.4795   -3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    1.6170   -3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.8254   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.9373   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.6587    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.7299    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.2915   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    1.8701   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.4839   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.7156    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985    0.1017    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -0.5905    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -1.2520    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -1.8269    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2871   -3.1763    2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -3.5776    3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -5.0249    4.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -5.8842    3.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247   -2.7475    5.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830   -2.2314    5.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5420   -1.5832    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8916   -1.8315    4.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -1.2562    3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.8938    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    0.8915   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.1227   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531   -0.0161   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -1.3187   -1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3721   -1.8878   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -1.2062   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -1.0491   -4.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7674    0.1042   -2.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0211   -0.1654   -2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9141    0.9028   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7686    1.7045   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    2.1918   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    2.0490   -2.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    2.6636   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.7247   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.9815   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    3.4766   -1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.3217   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.1818   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    3.5438   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    2.3587    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.3266    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.9731   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.0231    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    2.3670    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    2.2739    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    2.8687    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    0.6447   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.1500    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4880    1.2748    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -1.7022    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -3.0878    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224   -1.6890   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -0.4132   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -3.3993    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -4.0096   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361   -2.2743   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251   -3.4940    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5346   -2.0163    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -3.6750    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -4.6513    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    1.1926   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -0.9110   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -1.7021   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.0485   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.2714   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.4770   -3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    2.4039   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    0.6970   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.1315   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.4991   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.7125   -3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    1.5498   -4.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.7490   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.2672   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    0.6653    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -0.2887    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    1.3247    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    0.3844   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0035169 (Momordicoside B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.073   5.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.358   7.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.920  11.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.084   2.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.497   5.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.077   4.124   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.927   9.824   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.554   5.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.411  10.095   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.419   8.918   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.038   5.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.942   7.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.067   1.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.088   5.452   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.458   7.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.045   4.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.858   6.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.397  12.450   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.593   3.853   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.546   6.750   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.888  11.544   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.903   9.189   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.575   2.040   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.018   3.815   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      19.515   7.292   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.949   6.293   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.590  -0.314   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.613   5.662   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.803   7.883   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.568   3.218   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.981   5.750   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.451   8.376   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.028   2.854   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   27                                                       
CONECT   12   10   28                                                       
CONECT   13   14   21                                                       
CONECT   14   13   47                                                       
CONECT   15   16   45                                                       
CONECT   16   15   46                                                       
CONECT   17   25   48                                                       
CONECT   18   24   61                                                       
CONECT   19   26   62                                                       
CONECT   20    1   21   29                                                  
CONECT   21   13   20   46                                                  
CONECT   22    9   23   43                                                  
CONECT   23   10   22   45                                                  
CONECT   24   18   30   49                                                  
CONECT   25   17   31   63                                                  
CONECT   26   19   38   64                                                  
CONECT   27   11   45   47                                                  
CONECT   28   12   43   65                                                  
CONECT   29   20   34   50                                                  
CONECT   30   24   35   51                                                  
CONECT   31   25   32   52                                                  
CONECT   32   31   36   53                                                  
CONECT   33   37   38   54                                                  
CONECT   34   29   39   55                                                  
CONECT   35   30   41   56                                                  
CONECT   36   32   40   57                                                  
CONECT   37   33   42   58                                                  
CONECT   38   26   33   66                                                  
CONECT   39   34   44   59                                                  
CONECT   40   36   62   63                                                  
CONECT   41   35   61   66                                                  
CONECT   42   37   64   65                                                  
CONECT   43    2    3   22   28                                             
CONECT   44    4    5   39   60                                             
CONECT   45    6   15   23   27                                             
CONECT   46    7   16   21   47                                             
CONECT   47    8   14   27   46                                             
CONECT   48   17                                                            
CONECT   49   24                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   39                                                            
CONECT   60   44                                                            
CONECT   61   18   41                                                       
CONECT   62   19   40                                                       
CONECT   63   25   40                                                       
CONECT   64   26   42                                                       
CONECT   65   28   42                                                       
CONECT   66   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END
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3D PDB for HMDB0035169 (Momordicoside B)

COMPND    HMDB0035169
HETATM    1  C1  UNL     1       8.121   2.180   0.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.079   0.689   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.359  -0.045   1.639  1.00  0.00           C  
HETATM    4  O1  UNL     1       9.672   0.529   2.073  1.00  0.00           O  
HETATM    5  C4  UNL     1       8.803  -1.474   1.565  1.00  0.00           C  
HETATM    6  O2  UNL     1       7.914  -2.453   1.340  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.933  -1.640   0.555  1.00  0.00           C  
HETATM    8  O3  UNL     1      10.901  -0.674   0.709  1.00  0.00           O  
HETATM    9  C6  UNL     1      10.574  -2.987   0.795  1.00  0.00           C  
HETATM   10  C7  UNL     1      11.555  -3.198  -0.364  1.00  0.00           C  
HETATM   11  C8  UNL     1      11.329  -3.052   2.080  1.00  0.00           C  
HETATM   12  O4  UNL     1       9.646  -4.036   0.670  1.00  0.00           O  
HETATM   13  C9  UNL     1       6.981   0.503  -0.526  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.698  -0.789  -1.206  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.267  -0.717  -1.787  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.001   0.798  -1.664  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.796   1.390  -2.767  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.529   1.081  -1.739  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.067   1.480  -3.113  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.585   1.617  -3.099  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.906   1.825  -1.989  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.569   1.937  -0.653  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.214   0.659   0.063  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.246   0.730   0.349  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.097   1.292  -0.726  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.244   1.870  -0.120  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.455   1.484  -0.443  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.914   0.716   0.708  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.098   0.102   0.336  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.571  -0.590   1.642  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.748  -1.252   1.428  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.207  -1.827   2.615  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.287  -3.176   2.662  1.00  0.00           O  
HETATM   34  C26 UNL     1      -7.085  -3.578   3.977  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.537  -5.025   4.088  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.873  -5.884   3.243  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.725  -2.748   5.022  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.683  -2.231   5.840  1.00  0.00           O  
HETATM   39  C29 UNL     1      -8.542  -1.583   4.604  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.892  -1.831   4.931  1.00  0.00           O  
HETATM   41  C30 UNL     1      -8.492  -1.256   3.128  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.608  -1.894   2.532  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.167   0.891  -0.281  1.00  0.00           C  
HETATM   44  O13 UNL     1      -6.778   0.123  -1.310  1.00  0.00           O  
HETATM   45  C32 UNL     1      -8.153  -0.016  -1.111  1.00  0.00           C  
HETATM   46  O14 UNL     1      -8.521  -1.319  -1.158  1.00  0.00           O  
HETATM   47  C33 UNL     1      -8.372  -1.888  -2.432  1.00  0.00           C  
HETATM   48  C34 UNL     1      -9.225  -1.206  -3.452  1.00  0.00           C  
HETATM   49  O15 UNL     1      -8.460  -1.049  -4.606  1.00  0.00           O  
HETATM   50  C35 UNL     1      -9.767   0.104  -2.976  1.00  0.00           C  
HETATM   51  O16 UNL     1     -11.021  -0.165  -2.379  1.00  0.00           O  
HETATM   52  C36 UNL     1      -8.914   0.903  -2.052  1.00  0.00           C  
HETATM   53  O17 UNL     1      -9.769   1.705  -1.286  1.00  0.00           O  
HETATM   54  C37 UNL     1      -5.727   2.192  -0.880  1.00  0.00           C  
HETATM   55  O18 UNL     1      -5.568   2.049  -2.289  1.00  0.00           O  
HETATM   56  C38 UNL     1      -4.413   2.664  -0.352  1.00  0.00           C  
HETATM   57  O19 UNL     1      -3.944   3.725  -1.096  1.00  0.00           O  
HETATM   58  C39 UNL     1      -0.568   1.982  -1.901  1.00  0.00           C  
HETATM   59  C40 UNL     1      -0.822   3.477  -1.945  1.00  0.00           C  
HETATM   60  C41 UNL     1      -1.133   1.322  -3.162  1.00  0.00           C  
HETATM   61  C42 UNL     1       3.031   2.182  -0.838  1.00  0.00           C  
HETATM   62  C43 UNL     1       3.104   3.544  -1.553  1.00  0.00           C  
HETATM   63  C44 UNL     1       3.762   2.359   0.429  1.00  0.00           C  
HETATM   64  C45 UNL     1       5.278   2.327   0.140  1.00  0.00           C  
HETATM   65  C46 UNL     1       5.589   0.973  -0.255  1.00  0.00           C  
HETATM   66  C47 UNL     1       4.914  -0.023   0.667  1.00  0.00           C  
HETATM   67  H1  UNL     1       9.237   2.367   0.970  1.00  0.00           H  
HETATM   68  H2  UNL     1       7.774   2.274   1.895  1.00  0.00           H  
HETATM   69  H3  UNL     1       7.816   2.869   0.113  1.00  0.00           H  
HETATM   70  H4  UNL     1       9.038   0.645  -0.186  1.00  0.00           H  
HETATM   71  H5  UNL     1       7.767   0.150   2.508  1.00  0.00           H  
HETATM   72  H6  UNL     1       9.488   1.275   2.659  1.00  0.00           H  
HETATM   73  H7  UNL     1       9.285  -1.702   2.566  1.00  0.00           H  
HETATM   74  H8  UNL     1       7.739  -3.088   2.090  1.00  0.00           H  
HETATM   75  H9  UNL     1       9.522  -1.689  -0.492  1.00  0.00           H  
HETATM   76  H10 UNL     1      11.202  -0.413  -0.208  1.00  0.00           H  
HETATM   77  H11 UNL     1      12.561  -3.399   0.043  1.00  0.00           H  
HETATM   78  H12 UNL     1      11.237  -4.010  -1.038  1.00  0.00           H  
HETATM   79  H13 UNL     1      11.636  -2.274  -0.974  1.00  0.00           H  
HETATM   80  H14 UNL     1      12.325  -3.494   1.882  1.00  0.00           H  
HETATM   81  H15 UNL     1      11.535  -2.016   2.425  1.00  0.00           H  
HETATM   82  H16 UNL     1      10.850  -3.675   2.862  1.00  0.00           H  
HETATM   83  H17 UNL     1       9.637  -4.651   1.427  1.00  0.00           H  
HETATM   84  H18 UNL     1       7.251   1.193  -1.429  1.00  0.00           H  
HETATM   85  H19 UNL     1       7.340  -0.911  -2.147  1.00  0.00           H  
HETATM   86  H20 UNL     1       6.673  -1.702  -0.643  1.00  0.00           H  
HETATM   87  H21 UNL     1       5.228  -1.048  -2.833  1.00  0.00           H  
HETATM   88  H22 UNL     1       4.538  -1.271  -1.213  1.00  0.00           H  
HETATM   89  H23 UNL     1       5.112   1.477  -3.662  1.00  0.00           H  
HETATM   90  H24 UNL     1       6.188   2.404  -2.618  1.00  0.00           H  
HETATM   91  H25 UNL     1       6.588   0.697  -3.197  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.999   0.131  -1.539  1.00  0.00           H  
HETATM   93  H27 UNL     1       3.423   2.499  -3.423  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.293   0.712  -3.883  1.00  0.00           H  
HETATM   95  H29 UNL     1       1.035   1.550  -4.066  1.00  0.00           H  
HETATM   96  H30 UNL     1       1.157   2.749  -0.030  1.00  0.00           H  
HETATM   97  H31 UNL     1       1.419  -0.267  -0.462  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.752   0.665   1.050  1.00  0.00           H  
HETATM   99  H33 UNL     1      -0.658  -0.289   0.668  1.00  0.00           H  
HETATM  100  H34 UNL     1      -0.406   1.325   1.327  1.00  0.00           H  
HETATM  101  H35 UNL     1      -1.634   0.384  -1.190  1.00  0.00           H  
HETATM  102  H36 UNL     1      -3.722   0.841  -1.241  1.00  0.00           H  
HETATM  103  H37 UNL     1      -4.816  -0.755  -0.360  1.00  0.00           H  
HETATM  104  H38 UNL     1      -5.597   0.193   2.403  1.00  0.00           H  
HETATM  105  H39 UNL     1      -4.715  -1.272   1.882  1.00  0.00           H  
HETATM  106  H40 UNL     1      -6.430  -1.520   3.388  1.00  0.00           H  
HETATM  107  H41 UNL     1      -5.958  -3.584   4.107  1.00  0.00           H  
HETATM  108  H42 UNL     1      -8.620  -5.131   3.945  1.00  0.00           H  
HETATM  109  H43 UNL     1      -7.361  -5.321   5.168  1.00  0.00           H  
HETATM  110  H44 UNL     1      -7.509  -6.225   2.574  1.00  0.00           H  
HETATM  111  H45 UNL     1      -8.338  -3.417   5.688  1.00  0.00           H  
HETATM  112  H46 UNL     1      -6.666  -2.791   6.662  1.00  0.00           H  
HETATM  113  H47 UNL     1      -8.217  -0.633   5.113  1.00  0.00           H  
HETATM  114  H48 UNL     1     -10.504  -1.208   4.457  1.00  0.00           H  
HETATM  115  H49 UNL     1      -8.539  -0.172   2.959  1.00  0.00           H  
HETATM  116  H50 UNL     1      -9.706  -2.763   3.031  1.00  0.00           H  
HETATM  117  H51 UNL     1      -6.958   1.155   0.475  1.00  0.00           H  
HETATM  118  H52 UNL     1      -8.344   0.407  -0.094  1.00  0.00           H  
HETATM  119  H53 UNL     1      -8.625  -2.964  -2.412  1.00  0.00           H  
HETATM  120  H54 UNL     1      -7.298  -1.761  -2.695  1.00  0.00           H  
HETATM  121  H55 UNL     1     -10.070  -1.902  -3.741  1.00  0.00           H  
HETATM  122  H56 UNL     1      -8.046  -0.162  -4.677  1.00  0.00           H  
HETATM  123  H57 UNL     1     -10.033   0.703  -3.901  1.00  0.00           H  
HETATM  124  H58 UNL     1     -11.448   0.739  -2.255  1.00  0.00           H  
HETATM  125  H59 UNL     1      -8.246   1.542  -2.674  1.00  0.00           H  
HETATM  126  H60 UNL     1      -9.325   2.601  -1.234  1.00  0.00           H  
HETATM  127  H61 UNL     1      -6.526   2.978  -0.801  1.00  0.00           H  
HETATM  128  H62 UNL     1      -4.977   2.816  -2.565  1.00  0.00           H  
HETATM  129  H63 UNL     1      -4.513   2.984   0.725  1.00  0.00           H  
HETATM  130  H64 UNL     1      -3.402   4.374  -0.554  1.00  0.00           H  
HETATM  131  H65 UNL     1      -0.917   3.941  -0.965  1.00  0.00           H  
HETATM  132  H66 UNL     1      -0.042   4.050  -2.496  1.00  0.00           H  
HETATM  133  H67 UNL     1      -1.714   3.605  -2.624  1.00  0.00           H  
HETATM  134  H68 UNL     1      -1.326   2.093  -3.924  1.00  0.00           H  
HETATM  135  H69 UNL     1      -0.492   0.518  -3.547  1.00  0.00           H  
HETATM  136  H70 UNL     1      -2.129   0.845  -2.942  1.00  0.00           H  
HETATM  137  H71 UNL     1       2.272   3.740  -2.216  1.00  0.00           H  
HETATM  138  H72 UNL     1       3.009   4.327  -0.729  1.00  0.00           H  
HETATM  139  H73 UNL     1       4.065   3.744  -2.019  1.00  0.00           H  
HETATM  140  H74 UNL     1       3.551   3.413   0.792  1.00  0.00           H  
HETATM  141  H75 UNL     1       3.483   1.703   1.262  1.00  0.00           H  
HETATM  142  H76 UNL     1       5.683   2.778   1.043  1.00  0.00           H  
HETATM  143  H77 UNL     1       5.409   3.109  -0.669  1.00  0.00           H  
HETATM  144  H78 UNL     1       3.875  -0.232   0.385  1.00  0.00           H  
HETATM  145  H79 UNL     1       5.425  -0.992   0.726  1.00  0.00           H  
HETATM  146  H80 UNL     1       4.856   0.347   1.728  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   13   70
CONECT    3    4    5   71
CONECT    4   72
CONECT    5    6    7   73
CONECT    6   74
CONECT    7    8    9   75
CONECT    8   76
CONECT    9   10   11   12
CONECT   10   77   78   79
CONECT   11   80   81   82
CONECT   12   83
CONECT   13   14   65   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   18   65
CONECT   17   89   90   91
CONECT   18   19   61   92
CONECT   19   20   93   94
CONECT   20   21   21   95
CONECT   21   22   58
CONECT   22   23   61   96
CONECT   23   24   97   98
CONECT   24   25   99  100
CONECT   25   26   58  101
CONECT   26   27
CONECT   27   28   56  102
CONECT   28   29
CONECT   29   30   43  103
CONECT   30   31  104  105
CONECT   31   32
CONECT   32   33   41  106
CONECT   33   34
CONECT   34   35   37  107
CONECT   35   36  108  109
CONECT   36  110
CONECT   37   38   39  111
CONECT   38  112
CONECT   39   40   41  113
CONECT   40  114
CONECT   41   42  115
CONECT   42  116
CONECT   43   44   54  117
CONECT   44   45
CONECT   45   46   52  118
CONECT   46   47
CONECT   47   48  119  120
CONECT   48   49   50  121
CONECT   49  122
CONECT   50   51   52  123
CONECT   51  124
CONECT   52   53  125
CONECT   53  126
CONECT   54   55   56  127
CONECT   55  128
CONECT   56   57  129
CONECT   57  130
CONECT   58   59   60
CONECT   59  131  132  133
CONECT   60  134  135  136
CONECT   61   62   63
CONECT   62  137  138  139
CONECT   63   64  140  141
CONECT   64   65  142  143
CONECT   65   66
CONECT   66  144  145  146
END
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SMILES for HMDB0035169 (Momordicoside B)

CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(OC6OCC(O)C(O)C6O)C(O)C5O)C4(C)C)C3(C)CCC12C
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INCHI for HMDB0035169 (Momordicoside B)

InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Benzodioxole-5-methylamineHMDB
3,4-(Methylenedioxy)benzylamineHMDB
3,4-MethylenedioxybenzylamineHMDB
5-Aminomethyl-1,3-benzodioxoleHMDB
Benzo-1,3-dioxole-5-methylamineHMDB
PiperonylamineHMDB
Chemical FormulaC47H80O19
Average Molecular Weight949.1267
Monoisotopic Molecular Weight948.529380378
IUPAC Name6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol
Traditional Name6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol
CAS Registry Number75799-04-1
SMILES
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(OC6OCC(O)C(O)C6O)C(O)C5O)C4(C)C)C3(C)CCC12C
InChI Identifier
InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3
InChI KeyMOWDSRSBTXORLO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point238 - 242 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP0.68ALOGPS
logP-1.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area318.37 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity231.08 m³·mol⁻¹ChemAxon
Polarizability101.62 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-323.13630932474
DeepCCS[M+Na]+297.7730932474
AllCCS[M+H]+294.232859911
AllCCS[M+H-H2O]+294.532859911
AllCCS[M+NH4]+293.932859911
AllCCS[M+Na]+293.932859911
AllCCS[M-H]-275.932859911
AllCCS[M+Na-2H]-282.532859911
AllCCS[M+HCOO]-289.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 10V, Positive-QTOFsplash10-0035-2100901537-fe506123ab070ba415af2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 20V, Positive-QTOFsplash10-002g-3101902400-d97905f45dfc9c448e982015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 40V, Positive-QTOFsplash10-002g-7208905301-4e862913a0d7380f83212015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 10V, Negative-QTOFsplash10-00p4-6900600357-8645b38030714ad68a452015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 20V, Negative-QTOFsplash10-00bc-6700900233-3132df96c438076e49ba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 40V, Negative-QTOFsplash10-0006-7310900000-538451407eab27cd695e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 10V, Negative-QTOFsplash10-0002-1200000169-de8ae898a38d6530466d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 20V, Negative-QTOFsplash10-0a4i-9200000431-8c1735e8a9ecf61257802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 40V, Negative-QTOFsplash10-052f-9300001510-94c2538ed073f14203fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 10V, Positive-QTOFsplash10-0a4j-4900000228-fd1443872965d13fa9c52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 20V, Positive-QTOFsplash10-0002-5901008124-003f7e143a21597188202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside B 40V, Positive-QTOFsplash10-00ke-7912053411-c2dced4a67f12056308d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013809
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751677
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.