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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:24:02 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034538

Secondary Accession Numbers

HMDB34538

Metabolite Identification

Common Name

Mubenin B

Description

Mubenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Mubenin B.

Structure

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


  Mrv0541 05061307532D          

 52 58  0  0  0  0            999 V2000
    3.4783    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1533    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -3.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  1  1  0  0  0  0
 22  9  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 15  1  0  0  0  0
 36 19  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 13  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39  7  1  0  0  0  0
 39 16  1  0  0  0  0
 39 22  1  0  0  0  0
 40  8  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 23  1  0  0  0  0
 41 35  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 35  2  0  0  0  0
 48 35  1  0  0  0  0
 49 20  1  0  0  0  0
 49 33  1  0  0  0  0
 50 21  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 27  1  0  0  0  0
 52 33  1  0  0  0  0
M  END

HMDB0034538
     RDKit          3D
Mubenin B
118124  0  0  0  0  0  0  0  0999 V2000
   11.1237    1.3922   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    0.3527    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    0.8113    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755   -0.0694    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -0.3890    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.0802    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.3135    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.1612   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -0.0458   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.3154    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.3199   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.7222   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.0067   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.8972   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.7262   -2.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.3105   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.0726    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.2455    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.3855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.6785    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.2248   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.2879   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -0.1583   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    0.3515   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -0.1961   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270   -1.5932    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -2.2769   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083   -2.7772   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148   -3.4712    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0574   -1.3131    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   -0.2147    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.6604    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3504    1.6520   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    2.8794   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2689   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    1.4036    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.3214    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.4417    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    2.7594   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -0.6742   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.0302    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -1.9956   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.1756   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.0563   -1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.9138   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.2762   -1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -1.3761    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -1.1719    3.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -1.9305    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -2.4578   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088   -0.8896    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948   -1.4031   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577    2.3948   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    1.2678   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    1.3322   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.0546   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.3601    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    0.3637    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -2.0818    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -1.7120   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.2503   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.0313   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.3730   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    2.1804   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.9686   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.1435    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.0673   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.3287   -2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.2663   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.1649   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.6115    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.0640    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.7026    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.4295    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    3.2793    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.4984    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    3.3811    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    2.2483   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.6820   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    0.7451   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.9679   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.3255   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.6089    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -2.2117   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953   -3.8823   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8562   -2.2933   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -2.5271   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -3.0654    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -3.9340    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -4.1428    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723   -1.8452    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444   -0.8908   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5544    0.4078    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204   -0.5694    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.9129   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188    2.4644    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    1.0375    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    2.0312    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.2855    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.6030   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    3.4427    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    3.3281   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.1809    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.9309    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3844    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.7878   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6057   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.6087   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.7323    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    2.9965   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.8586   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307532D          

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M  END
> <DATABASE_ID>
HMDB0034538

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

> <INCHI_KEY>
AHIONNAGCSGVAB-UHFFFAOYSA-N

> <FORMULA>
C41H66O11

> <MOLECULAR_WEIGHT>
734.9561

> <EXACT_MASS>
734.460512954

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
83.43970880492265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.730407050666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.949908222742275

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259166218384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182606379343

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
190.94490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034538
     RDKit          3D
Mubenin B
118124  0  0  0  0  0  0  0  0999 V2000
   11.1237    1.3922   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    0.3527    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3992    0.7451   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1564   -0.3255   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.6089    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -2.2117   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953   -3.8823   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8562   -2.2933   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -2.5271   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -3.0654    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -3.9340    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -4.1428    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723   -1.8452    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444   -0.8908   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5544    0.4078    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204   -0.5694    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.9129   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188    2.4644    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    1.0375    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    2.0312    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.2855    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.6030   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    3.4427    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    3.3281   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.1809    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.9309    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3844    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.7878   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6057   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.6087   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.7323    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    2.9965   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.8586   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574   -0.2020   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -2.0932    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -1.6151    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.7534    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -3.0569    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7647   -0.5977    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0758   -1.1209   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.493   3.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.840   4.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.819   4.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.817  -5.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.837  -5.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.161  -0.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.162  -2.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.850  -0.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.828   0.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.495   0.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.495  -4.424   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.494  -2.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.827  -1.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.828  -3.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.163   2.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.496  -2.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.163   0.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.830  -1.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.496   2.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.493  -1.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.159   2.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.162   0.196   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.496   0.966   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.159  -2.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.161  -3.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.495  -1.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.494  -3.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.825   3.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.159  -3.654   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.492   2.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.493  -4.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.492   0.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.826  -3.654   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.825   0.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.163  -0.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.830   3.276   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.828  -4.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.161  -2.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.162  -1.344   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.829  -2.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.830   0.196   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.825   4.816   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.825  -4.424   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.158   3.276   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.493  -5.964   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.158   0.196   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.163  -2.114   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.497   0.196   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.827  -2.114   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.159   0.966   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.825  -1.344   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.160  -4.424   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   10   22                                                       
CONECT   10    9   26                                                       
CONECT   11   14   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   38                                                       
CONECT   14   11   40                                                       
CONECT   15   17   36                                                       
CONECT   16   18   39                                                       
CONECT   17   15   41                                                       
CONECT   18   16   41                                                       
CONECT   19   23   36                                                       
CONECT   20   24   49                                                       
CONECT   21    1   28   50                                                  
CONECT   22    9   23   39                                                  
CONECT   23   19   22   41                                                  
CONECT   24   20   29   51                                                  
CONECT   25   11   37   38                                                  
CONECT   26   10   38   40                                                  
CONECT   27   12   37   52                                                  
CONECT   28   21   30   42                                                  
CONECT   29   24   31   43                                                  
CONECT   30   28   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   34   46                                                  
CONECT   33   31   49   52                                                  
CONECT   34   32   50   51                                                  
CONECT   35   41   47   48                                                  
CONECT   36    2    3   15   19                                             
CONECT   37    4    5   25   27                                             
CONECT   38    6   13   25   26                                             
CONECT   39    7   16   22   40                                             
CONECT   40    8   14   26   39                                             
CONECT   41   17   18   23   35                                             
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   35                                                            
CONECT   48   35                                                            
CONECT   49   20   33                                                       
CONECT   50   21   34                                                       
CONECT   51   24   34                                                       
CONECT   52   27   33                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0034538
HETATM    1  C1  UNL     1      11.124   1.392  -0.558  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.223   0.353   0.044  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.619   0.811   1.211  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.575  -0.069   1.517  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.926  -0.389   0.325  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.581  -0.080   0.363  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.783  -1.313   0.042  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.459  -1.161  -0.043  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.908  -0.046  -0.550  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.765   0.315   0.149  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.596   0.320  -0.654  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.202   1.722  -0.841  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.246   2.007  -0.587  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.122   0.897  -1.107  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.727   0.726  -2.560  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.817  -0.310  -0.258  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.426  -0.073   1.102  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.881   0.246   1.084  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.260   1.385   0.186  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.890   2.678   0.895  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.589   1.225  -1.123  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.247   0.288  -2.067  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.617  -0.158  -1.703  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.333   0.351  -0.742  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.683  -0.196  -0.495  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.627  -1.593   0.097  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.943  -2.277  -0.196  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.008  -2.777  -1.620  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.015  -3.471   0.753  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.057  -1.313   0.043  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.635  -0.215   0.957  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.591   0.660   0.306  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.350   1.652  -0.530  1.00  0.00           C  
HETATM   34  O5  UNL     1      -8.314   2.879  -0.248  1.00  0.00           O  
HETATM   35  O6  UNL     1      -9.100   1.269  -1.612  1.00  0.00           O  
HETATM   36  C30 UNL     1      -6.894   1.404   1.422  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.414   1.321   1.421  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.770   1.442   0.053  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.116   2.759  -0.621  1.00  0.00           C  
HETATM   40  C34 UNL     1       0.608  -0.674  -0.201  1.00  0.00           C  
HETATM   41  C35 UNL     1       0.979  -1.030   1.241  1.00  0.00           C  
HETATM   42  C36 UNL     1       0.828  -1.996  -0.967  1.00  0.00           C  
HETATM   43  C37 UNL     1       4.776   1.176  -0.612  1.00  0.00           C  
HETATM   44  O7  UNL     1       4.329   2.056  -1.599  1.00  0.00           O  
HETATM   45  C38 UNL     1       6.236   0.914  -0.756  1.00  0.00           C  
HETATM   46  O8  UNL     1       6.485   0.276  -1.989  1.00  0.00           O  
HETATM   47  C39 UNL     1       9.159  -1.376   2.044  1.00  0.00           C  
HETATM   48  O9  UNL     1       9.782  -1.172   3.257  1.00  0.00           O  
HETATM   49  C40 UNL     1      10.091  -1.931   0.986  1.00  0.00           C  
HETATM   50  O10 UNL     1       9.294  -2.458  -0.056  1.00  0.00           O  
HETATM   51  C41 UNL     1      11.009  -0.890   0.419  1.00  0.00           C  
HETATM   52  O11 UNL     1      11.595  -1.403  -0.741  1.00  0.00           O  
HETATM   53  H1  UNL     1      10.658   2.395  -0.350  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.137   1.268  -1.646  1.00  0.00           H  
HETATM   55  H3  UNL     1      12.149   1.332  -0.104  1.00  0.00           H  
HETATM   56  H4  UNL     1       9.481   0.055  -0.722  1.00  0.00           H  
HETATM   57  H5  UNL     1       7.875   0.360   2.234  1.00  0.00           H  
HETATM   58  H6  UNL     1       6.258   0.364   1.324  1.00  0.00           H  
HETATM   59  H7  UNL     1       6.041  -2.082   0.801  1.00  0.00           H  
HETATM   60  H8  UNL     1       6.193  -1.712  -0.932  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.613  -0.250  -1.601  1.00  0.00           H  
HETATM   62  H10 UNL     1       1.994  -0.031  -1.662  1.00  0.00           H  
HETATM   63  H11 UNL     1       1.752   2.373  -0.077  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.570   2.180  -1.795  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.438   2.969  -1.132  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.347   2.144   0.511  1.00  0.00           H  
HETATM   67  H15 UNL     1       0.273   1.067  -2.812  1.00  0.00           H  
HETATM   68  H16 UNL     1      -0.796  -0.329  -2.896  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.469   1.266  -3.230  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.391  -1.165  -0.684  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.827   0.611   1.727  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.355  -1.064   1.649  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.423  -0.703   0.799  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.177   0.429   2.141  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.771   3.279   1.211  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.317   2.498   1.828  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.366   3.381   0.194  1.00  0.00           H  
HETATM   78  H26 UNL     1      -2.637   2.248  -1.617  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.675  -0.682  -2.185  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.399   0.745  -3.096  1.00  0.00           H  
HETATM   81  H29 UNL     1      -5.025  -0.968  -2.299  1.00  0.00           H  
HETATM   82  H30 UNL     1      -7.156  -0.325  -1.513  1.00  0.00           H  
HETATM   83  H31 UNL     1      -6.422  -1.609   1.167  1.00  0.00           H  
HETATM   84  H32 UNL     1      -5.843  -2.212  -0.388  1.00  0.00           H  
HETATM   85  H33 UNL     1      -8.095  -3.882  -1.642  1.00  0.00           H  
HETATM   86  H34 UNL     1      -8.856  -2.293  -2.180  1.00  0.00           H  
HETATM   87  H35 UNL     1      -7.088  -2.527  -2.201  1.00  0.00           H  
HETATM   88  H36 UNL     1      -7.751  -3.065   1.765  1.00  0.00           H  
HETATM   89  H37 UNL     1      -9.000  -3.934   0.734  1.00  0.00           H  
HETATM   90  H38 UNL     1      -7.179  -4.143   0.468  1.00  0.00           H  
HETATM   91  H39 UNL     1      -9.972  -1.845   0.409  1.00  0.00           H  
HETATM   92  H40 UNL     1      -9.344  -0.891  -0.941  1.00  0.00           H  
HETATM   93  H41 UNL     1      -9.554   0.408   1.160  1.00  0.00           H  
HETATM   94  H42 UNL     1      -8.320  -0.569   1.959  1.00  0.00           H  
HETATM   95  H43 UNL     1      -8.731   0.913  -2.483  1.00  0.00           H  
HETATM   96  H44 UNL     1      -7.219   2.464   1.403  1.00  0.00           H  
HETATM   97  H45 UNL     1      -7.226   1.038   2.438  1.00  0.00           H  
HETATM   98  H46 UNL     1      -5.018   2.031   2.168  1.00  0.00           H  
HETATM   99  H47 UNL     1      -5.150   0.285   1.779  1.00  0.00           H  
HETATM  100  H48 UNL     1      -5.707   2.603  -1.557  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.649   3.443   0.086  1.00  0.00           H  
HETATM  102  H50 UNL     1      -4.216   3.328  -0.934  1.00  0.00           H  
HETATM  103  H51 UNL     1       1.011  -0.181   1.913  1.00  0.00           H  
HETATM  104  H52 UNL     1       0.446  -1.931   1.606  1.00  0.00           H  
HETATM  105  H53 UNL     1       2.053  -1.384   1.167  1.00  0.00           H  
HETATM  106  H54 UNL     1       1.209  -1.788  -1.995  1.00  0.00           H  
HETATM  107  H55 UNL     1      -0.090  -2.606  -0.970  1.00  0.00           H  
HETATM  108  H56 UNL     1       1.613  -2.609  -0.480  1.00  0.00           H  
HETATM  109  H57 UNL     1       4.643   1.732   0.361  1.00  0.00           H  
HETATM  110  H58 UNL     1       4.548   2.997  -1.348  1.00  0.00           H  
HETATM  111  H59 UNL     1       6.779   1.859  -0.655  1.00  0.00           H  
HETATM  112  H60 UNL     1       7.357  -0.202  -1.964  1.00  0.00           H  
HETATM  113  H61 UNL     1       8.305  -2.093   2.122  1.00  0.00           H  
HETATM  114  H62 UNL     1      10.646  -1.615   3.300  1.00  0.00           H  
HETATM  115  H63 UNL     1      10.697  -2.753   1.387  1.00  0.00           H  
HETATM  116  H64 UNL     1       8.604  -3.057   0.304  1.00  0.00           H  
HETATM  117  H65 UNL     1      11.765  -0.598   1.176  1.00  0.00           H  
HETATM  118  H66 UNL     1      11.076  -1.121  -1.512  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   45   58
CONECT    7    8   59   60
CONECT    8    9
CONECT    9   10   43   61
CONECT   10   11
CONECT   11   12   40   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   16   21
CONECT   15   67   68   69
CONECT   16   17   40   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   21   38
CONECT   20   75   76   77
CONECT   21   22   78
CONECT   22   23   79   80
CONECT   23   24   24   81
CONECT   24   25   38
CONECT   25   26   32   82
CONECT   26   27   83   84
CONECT   27   28   29   30
CONECT   28   85   86   87
CONECT   29   88   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   36
CONECT   33   34   34   35
CONECT   35   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39
CONECT   39  100  101  102
CONECT   40   41   42
CONECT   41  103  104  105
CONECT   42  106  107  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46  111
CONECT   46  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50   51  115
CONECT   50  116
CONECT   51   52  117
CONECT   52  118
END

HMDB0034538
     RDKit          3D
Mubenin B
118124  0  0  0  0  0  0  0  0999 V2000
   11.1237    1.3922   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    0.3527    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    0.8113    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755   -0.0694    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -0.3890    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.0802    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.3135    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.1612   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -0.0458   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.3154    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.3199   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.7222   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.0067   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.8972   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.7262   -2.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.3105   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.0726    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.2455    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.3855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.6785    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.2248   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.2879   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -0.1583   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    0.3515   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -0.1961   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270   -1.5932    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -2.2769   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083   -2.7772   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148   -3.4712    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0574   -1.3131    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   -0.2147    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.6604    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3504    1.6520   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    2.8794   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2689   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    1.4036    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.3214    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.4417    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    2.7594   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -0.6742   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.0302    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -1.9956   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.1756   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.0563   -1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.9138   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.2762   -1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -1.3761    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -1.1719    3.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -1.9305    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -2.4578   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088   -0.8896    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948   -1.4031   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577    2.3948   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    1.2678   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    1.3322   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.0546   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.3601    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    0.3637    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -2.0818    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -1.7120   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.2503   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.0313   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.3730   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    2.1804   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.9686   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.1435    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.0673   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.3287   -2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.2663   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.1649   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.6115    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.0640    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.7026    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.4295    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    3.2793    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.4984    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    3.3811    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    2.2483   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.6820   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    0.7451   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.9679   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.3255   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.6089    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -2.2117   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953   -3.8823   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8562   -2.2933   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -2.5271   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -3.0654    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -3.9340    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -4.1428    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723   -1.8452    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444   -0.8908   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5544    0.4078    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204   -0.5694    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.9129   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188    2.4644    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    1.0375    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    2.0312    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.2855    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.6030   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    3.4427    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    3.3281   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.1809    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.9309    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3844    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.7878   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6057   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.6087   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.7323    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    2.9965   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.8586   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574   -0.2020   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -2.0932    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -1.6151    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.7534    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -3.0569    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7647   -0.5977    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0758   -1.1209   -1.5119 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
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 52118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eleutheroside I	HMDB
Raddeanin b	HMDB
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₁

Average Molecular Weight

734.9561

Monoisotopic Molecular Weight

734.460512954

IUPAC Name

10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

35790-94-4

SMILES

CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

InChI Key

AHIONNAGCSGVAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034538)
Cell membrane (HMDB: HMDB0034538)

Cellular substructure

Extracellular (HMDB: HMDB0034538)
Membrane (HMDB: HMDB0034538)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034538)

Source

Endogenous

Endogenous (HMDB: HMDB0034538)

Plant

Plant (HMDB: HMDB0034538)

Animal

Animal (HMDB: HMDB0034538)

Exogenous

Food

Food (HMDB: HMDB0034538)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034538)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034538)

Cellular process

Cell signaling (HMDB: HMDB0034538)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034538)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034538)

Nutrient

Nutrient (HMDB: HMDB0034538)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034538)

Emulsifier (HMDB: HMDB0034538)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	190.94 m³·mol⁻¹	ChemAxon
Polarizability	83.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.067	31661259
DarkChem	[M-H]-	248.619	31661259
DeepCCS	[M+H]+	264.185	30932474
DeepCCS	[M-H]-	262.048	30932474
DeepCCS	[M-2H]-	295.287	30932474
DeepCCS	[M+Na]+	269.925	30932474
AllCCS	[M+H]+	272.9	32859911
AllCCS	[M+H-H2O]+	272.6	32859911
AllCCS	[M+NH4]+	273.2	32859911
AllCCS	[M+Na]+	273.2	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	231.4	32859911
AllCCS	[M+HCOO]-	237.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mubenin B	CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O	3475.2	Standard polar	33892256
Mubenin B	CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O	4865.0	Standard non polar	33892256
Mubenin B	CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O	5650.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mubenin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 10V, Positive-QTOF	splash10-052r-0100961400-c719ac6cb33040a30480	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 20V, Positive-QTOF	splash10-0a4r-0100930000-5f3397489670b0e78564	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 40V, Positive-QTOF	splash10-0a4i-1303920000-167623282bc070782181	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 10V, Negative-QTOF	splash10-05nr-5520972600-044639836bc4f17627ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 20V, Negative-QTOF	splash10-0bti-2500950100-771a1aca19b2578bf86e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 40V, Negative-QTOF	splash10-0a4i-5300900000-448346dfbd0f888cdf8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 10V, Negative-QTOF	splash10-001i-0000011900-30e236b874e3305a1c3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 20V, Negative-QTOF	splash10-007c-9400341100-d65dcb5b098bb31bb7e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 40V, Negative-QTOF	splash10-0a6u-9100240000-c061fb80e6940cbd710f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 10V, Positive-QTOF	splash10-000i-0001300900-5d014f17e785a75e9223	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 20V, Positive-QTOF	splash10-000l-0916320200-c49befeab7e754a908bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mubenin B 40V, Positive-QTOF	splash10-014u-1950320000-b5d3ba9adc07b394f2ea	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013040

KNApSAcK ID

C00057367

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981674

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Mubenin B (HMDB0034538)

MOL for HMDB0034538 (Mubenin B)

3D MOL for HMDB0034538 (Mubenin B)

3D SDF for HMDB0034538 (Mubenin B)

3D-SDF for HMDB0034538 (Mubenin B)

PDB for HMDB0034538 (Mubenin B)

3D PDB for HMDB0034538 (Mubenin B)

SMILES for HMDB0034538 (Mubenin B)

INCHI for HMDB0034538 (Mubenin B)

Structure for HMDB0034538 (Mubenin B)

3D Structure for HMDB0034538 (Mubenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra