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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:59:59 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034202

Secondary Accession Numbers

HMDB34202

Metabolite Identification

Common Name

alpha-Solanine

Description

alpha-Solanine, also known as α-solanin, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on alpha-Solanine.

Structure

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


  Mrv0541 05061307392D          

 61 69  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8877   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412   -4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9766   -3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1093   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1676   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078   -6.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3871   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9613   -5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9337    1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502   -4.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -2.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6231   -3.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 19  1  1  0  0  0  0
 19  6  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  7  2  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 34  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 40  1  0  0  0  0
 44  4  1  0  0  0  0
 44 12  1  0  0  0  0
 44 22  1  0  0  0  0
 44 25  1  0  0  0  0
 45  5  1  0  0  0  0
 45 13  1  0  0  0  0
 45 26  1  0  0  0  0
 45 31  1  0  0  0  0
 46 16  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 36  1  0  0  0  0
 54 37  1  0  0  0  0
 55 38  1  0  0  0  0
 56 21  1  0  0  0  0
 56 41  1  0  0  0  0
 57 23  1  0  0  0  0
 57 43  1  0  0  0  0
 58 29  1  0  0  0  0
 58 42  1  0  0  0  0
 59 30  1  0  0  0  0
 59 43  1  0  0  0  0
 60 39  1  0  0  0  0
 60 42  1  0  0  0  0
 61 40  1  0  0  0  0
 61 41  1  0  0  0  0
M  END

HMDB0258365
     RDKit          3D
Solatunine
134142  0  0  0  0  0  0  0  0999 V2000
   11.4428    0.8468    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098    1.3259    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244    1.8733   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    2.1818   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383    1.9805   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    2.0304   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    2.2187   -2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    0.6821   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -0.1398   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -0.9336    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.8821   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.2404   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -2.7280    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -3.0435    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -2.5884    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.8945    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.6161    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.8236    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -1.7787    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -2.9874    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -2.9476    2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -3.5359    3.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -4.8679    3.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.5636    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.0305    4.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -0.6110    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465   -0.8012    1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0420    0.2313    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610    0.5887    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    1.6460    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4922    1.3839   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3943    2.4492   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9179    1.9497    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453    2.9114    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2440    0.7563    2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310    1.1387    3.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2868   -0.3584    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772   -1.3366    1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -0.6588    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6682   -0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    0.3573   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    1.3111   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    2.1970   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    3.4113   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.5107   -3.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    1.6908   -3.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.0586   -3.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -0.6825   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.1082   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.4956   -2.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.4755    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.9238   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.8100   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.8591   -2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -1.1356   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.2929   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    0.7734   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.6025   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.4928    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652    0.7642    0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597    0.2017    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    0.2825    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    0.1381    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259    1.7154    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    2.1348    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    2.7467    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5295    1.1123   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494    1.6211   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    3.2909   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.8303    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.8843   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    3.0672   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.2668   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    2.4849   -3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.1720   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.8613   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -2.0037    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -0.5369    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -1.4618   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.6256    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084   -2.9484    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -3.2858   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -3.6130    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -3.5153   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -3.5086    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -1.4450    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.5476    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -3.6302    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.9942    4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -3.5832    4.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -4.9544    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -1.7204    3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.1151    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.4334    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842    1.1141    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215    2.5399    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1014    1.2957   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0906    0.4938   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1012    2.2714   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307392D          

 61 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034202

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3

> <INCHI_KEY>
ZGVSETXHNHBTRK-UHFFFAOYSA-N

> <FORMULA>
C45H73NO15

> <MOLECULAR_WEIGHT>
868.0588

> <EXACT_MASS>
867.498020671

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
96.6846074204831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.4348012784009515

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.568179792882962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220431599446615

> <JCHEM_PKA_STRONGEST_BASIC>
11.784741339747352

> <JCHEM_POLAR_SURFACE_AREA>
240.68999999999994

> <JCHEM_REFRACTIVITY>
216.55360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-solanine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258365
     RDKit          3D
Solatunine
134142  0  0  0  0  0  0  0  0999 V2000
   11.4428    0.8468    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098    1.3259    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244    1.8733   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    2.1818   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383    1.9805   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    2.0304   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    2.2187   -2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    0.6821   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -0.1398   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -0.9336    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.8821   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.2404   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -2.7280    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -3.0435    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -2.5884    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.8945    0.7174 C   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       5.803  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.067   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.957   1.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.907  -9.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.467   1.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.924  -8.674   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.483   2.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.434  -8.976   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.993   2.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.450  -7.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.487   0.933   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.956  -6.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.471  -0.224   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.446  -6.058   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      25.401 -11.290   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.989   4.152   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      27.928 -10.434   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.010   3.549   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      29.960  -8.120   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      26.997   0.631   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      28.973  -5.203   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.961   0.078   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      25.430  -7.215   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6    9   19                                                       
CONECT    7    8   22                                                       
CONECT    8    7   24                                                       
CONECT    9    6   27                                                       
CONECT   10   12   23                                                       
CONECT   11   13   25                                                       
CONECT   12   10   44                                                       
CONECT   13   11   45                                                       
CONECT   14   22   23                                                       
CONECT   15   26   28                                                       
CONECT   16   19   46                                                       
CONECT   17   29   47                                                       
CONECT   18   30   48                                                       
CONECT   19    1    6   16                                                  
CONECT   20    2   27   31                                                  
CONECT   21    3   32   56                                                  
CONECT   22    7   14   44                                                  
CONECT   23   10   14   57                                                  
CONECT   24    8   25   26                                                  
CONECT   25   11   24   44                                                  
CONECT   26   15   24   45                                                  
CONECT   27    9   20   46                                                  
CONECT   28   15   31   46                                                  
CONECT   29   17   33   58                                                  
CONECT   30   18   34   59                                                  
CONECT   31   20   28   45                                                  
CONECT   32   21   35   49                                                  
CONECT   33   29   36   50                                                  
CONECT   34   30   39   51                                                  
CONECT   35   32   37   52                                                  
CONECT   36   33   38   53                                                  
CONECT   37   35   41   54                                                  
CONECT   38   36   42   55                                                  
CONECT   39   34   40   60                                                  
CONECT   40   39   43   61                                                  
CONECT   41   37   56   61                                                  
CONECT   42   38   58   60                                                  
CONECT   43   40   57   59                                                  
CONECT   44    4   12   22   25                                             
CONECT   45    5   13   26   31                                             
CONECT   46   16   27   28                                                  
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   21   41                                                       
CONECT   57   23   43                                                       
CONECT   58   29   42                                                       
CONECT   59   30   43                                                       
CONECT   60   39   42                                                       
CONECT   61   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0258365
HETATM    1  C1  UNL     1      11.443   0.847   2.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.310   1.326   1.204  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.824   1.873  -0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.688   2.182  -1.029  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.338   1.980  -0.413  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.267   2.030  -1.480  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.928   2.219  -2.856  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.648   0.682  -1.501  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.407  -0.140  -0.489  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.362  -0.934   0.302  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.190  -0.882  -0.613  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.866  -1.240  -0.070  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.895  -2.728   0.308  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.546  -3.044   0.861  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.511  -2.588   0.176  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.146  -2.894   0.717  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.642  -1.616   0.976  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.906  -1.824   0.480  1.00  0.00           O  
HETATM   19  C18 UNL     1      -2.903  -1.779   1.416  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.551  -2.987   1.652  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.266  -2.948   2.845  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.370  -3.536   3.919  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.027  -4.868   3.593  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.663  -1.564   3.276  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.704  -1.030   4.129  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.922  -0.611   2.163  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.146  -0.801   1.551  1.00  0.00           O  
HETATM   28  C23 UNL     1      -7.042   0.231   1.646  1.00  0.00           C  
HETATM   29  O6  UNL     1      -7.461   0.589   0.374  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.359   1.646   0.381  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.492   1.384  -0.619  1.00  0.00           C  
HETATM   32  O7  UNL     1     -10.394   2.449  -0.613  1.00  0.00           O  
HETATM   33  C26 UNL     1      -8.918   1.950   1.727  1.00  0.00           C  
HETATM   34  O8  UNL     1      -8.145   2.911   2.418  1.00  0.00           O  
HETATM   35  C27 UNL     1      -9.244   0.756   2.562  1.00  0.00           C  
HETATM   36  O9  UNL     1      -9.131   1.139   3.918  1.00  0.00           O  
HETATM   37  C28 UNL     1      -8.287  -0.358   2.317  1.00  0.00           C  
HETATM   38  O10 UNL     1      -8.777  -1.337   1.458  1.00  0.00           O  
HETATM   39  C29 UNL     1      -3.843  -0.659   1.130  1.00  0.00           C  
HETATM   40  O11 UNL     1      -4.370  -0.668  -0.169  1.00  0.00           O  
HETATM   41  C30 UNL     1      -3.952   0.357  -0.970  1.00  0.00           C  
HETATM   42  O12 UNL     1      -4.974   1.311  -1.188  1.00  0.00           O  
HETATM   43  C31 UNL     1      -4.530   2.197  -2.199  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.402   3.411  -2.221  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.709   1.511  -3.563  1.00  0.00           C  
HETATM   46  O13 UNL     1      -6.044   1.691  -3.951  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.394   0.059  -3.426  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.522  -0.683  -3.068  1.00  0.00           O  
HETATM   49  C35 UNL     1      -3.385  -0.108  -2.278  1.00  0.00           C  
HETATM   50  O15 UNL     1      -3.152  -1.496  -2.226  1.00  0.00           O  
HETATM   51  C36 UNL     1       0.040  -0.476   0.259  1.00  0.00           C  
HETATM   52  C37 UNL     1       0.392  -0.924  -1.138  1.00  0.00           C  
HETATM   53  C38 UNL     1       1.614  -1.810  -1.088  1.00  0.00           C  
HETATM   54  C39 UNL     1       1.382  -2.859  -2.199  1.00  0.00           C  
HETATM   55  C40 UNL     1       2.908  -1.136  -1.269  1.00  0.00           C  
HETATM   56  C41 UNL     1       2.860   0.293  -1.750  1.00  0.00           C  
HETATM   57  C42 UNL     1       4.221   0.773  -2.105  1.00  0.00           C  
HETATM   58  C43 UNL     1       5.225   0.603  -1.014  1.00  0.00           C  
HETATM   59  C44 UNL     1       4.994   1.493   0.173  1.00  0.00           C  
HETATM   60  N1  UNL     1       8.165   0.764   0.310  1.00  0.00           N  
HETATM   61  C45 UNL     1       9.360   0.202   0.858  1.00  0.00           C  
HETATM   62  H1  UNL     1      12.215   0.282   1.521  1.00  0.00           H  
HETATM   63  H2  UNL     1      11.013   0.138   2.814  1.00  0.00           H  
HETATM   64  H3  UNL     1      11.826   1.715   2.640  1.00  0.00           H  
HETATM   65  H4  UNL     1       9.795   2.135   1.760  1.00  0.00           H  
HETATM   66  H5  UNL     1      11.458   2.747   0.146  1.00  0.00           H  
HETATM   67  H6  UNL     1      11.530   1.112  -0.554  1.00  0.00           H  
HETATM   68  H7  UNL     1       9.849   1.621  -1.965  1.00  0.00           H  
HETATM   69  H8  UNL     1       9.768   3.291  -1.241  1.00  0.00           H  
HETATM   70  H9  UNL     1       8.163   2.830   0.280  1.00  0.00           H  
HETATM   71  H10 UNL     1       6.583   2.884  -1.386  1.00  0.00           H  
HETATM   72  H11 UNL     1       8.608   3.067  -2.892  1.00  0.00           H  
HETATM   73  H12 UNL     1       8.314   1.267  -3.253  1.00  0.00           H  
HETATM   74  H13 UNL     1       7.073   2.485  -3.546  1.00  0.00           H  
HETATM   75  H14 UNL     1       6.704   0.172  -2.484  1.00  0.00           H  
HETATM   76  H15 UNL     1       8.091  -0.861  -0.980  1.00  0.00           H  
HETATM   77  H16 UNL     1       6.675  -2.004   0.405  1.00  0.00           H  
HETATM   78  H17 UNL     1       6.196  -0.537   1.301  1.00  0.00           H  
HETATM   79  H18 UNL     1       5.410  -1.462  -1.531  1.00  0.00           H  
HETATM   80  H19 UNL     1       3.526  -0.626   0.762  1.00  0.00           H  
HETATM   81  H20 UNL     1       4.708  -2.948   0.995  1.00  0.00           H  
HETATM   82  H21 UNL     1       4.002  -3.286  -0.640  1.00  0.00           H  
HETATM   83  H22 UNL     1       2.440  -3.613   1.770  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.350  -3.515  -0.067  1.00  0.00           H  
HETATM   85  H24 UNL     1       0.199  -3.509   1.613  1.00  0.00           H  
HETATM   86  H25 UNL     1      -0.634  -1.445   2.075  1.00  0.00           H  
HETATM   87  H26 UNL     1      -2.379  -1.548   2.395  1.00  0.00           H  
HETATM   88  H27 UNL     1      -5.158  -3.630   2.797  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.430  -2.994   4.038  1.00  0.00           H  
HETATM   90  H29 UNL     1      -3.856  -3.583   4.904  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.991  -4.954   2.590  1.00  0.00           H  
HETATM   92  H31 UNL     1      -5.576  -1.720   3.919  1.00  0.00           H  
HETATM   93  H32 UNL     1      -4.022  -0.115   4.358  1.00  0.00           H  
HETATM   94  H33 UNL     1      -4.957   0.433   2.588  1.00  0.00           H  
HETATM   95  H34 UNL     1      -6.684   1.114   2.166  1.00  0.00           H  
HETATM   96  H35 UNL     1      -7.821   2.540   0.007  1.00  0.00           H  
HETATM   97  H36 UNL     1      -9.101   1.296  -1.652  1.00  0.00           H  
HETATM   98  H37 UNL     1     -10.091   0.494  -0.293  1.00  0.00           H  
HETATM   99  H38 UNL     1     -11.101   2.271  -1.255  1.00  0.00           H  
HETATM  100  H39 UNL     1      -9.898   2.488   1.550  1.00  0.00           H  
HETATM  101  H40 UNL     1      -8.474   3.041   3.324  1.00  0.00           H  
HETATM  102  H41 UNL     1     -10.291   0.408   2.427  1.00  0.00           H  
HETATM  103  H42 UNL     1      -9.416   0.400   4.520  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.995  -0.899   3.256  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.424  -1.194   0.565  1.00  0.00           H  
HETATM  106  H45 UNL     1      -3.231   0.283   1.171  1.00  0.00           H  
HETATM  107  H46 UNL     1      -3.164   0.944  -0.425  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.494   2.477  -2.018  1.00  0.00           H  
HETATM  109  H48 UNL     1      -6.416   3.097  -2.586  1.00  0.00           H  
HETATM  110  H49 UNL     1      -5.047   4.156  -2.962  1.00  0.00           H  
HETATM  111  H50 UNL     1      -5.571   3.867  -1.219  1.00  0.00           H  
HETATM  112  H51 UNL     1      -4.065   2.051  -4.270  1.00  0.00           H  
HETATM  113  H52 UNL     1      -6.612   1.092  -3.428  1.00  0.00           H  
HETATM  114  H53 UNL     1      -3.941  -0.413  -4.309  1.00  0.00           H  
HETATM  115  H54 UNL     1      -5.519  -1.596  -3.432  1.00  0.00           H  
HETATM  116  H55 UNL     1      -2.414   0.368  -2.534  1.00  0.00           H  
HETATM  117  H56 UNL     1      -3.825  -1.930  -1.632  1.00  0.00           H  
HETATM  118  H57 UNL     1       0.948  -0.143   0.821  1.00  0.00           H  
HETATM  119  H58 UNL     1      -0.634   0.420   0.242  1.00  0.00           H  
HETATM  120  H59 UNL     1       0.464  -0.097  -1.855  1.00  0.00           H  
HETATM  121  H60 UNL     1      -0.491  -1.539  -1.483  1.00  0.00           H  
HETATM  122  H61 UNL     1       0.402  -3.292  -2.009  1.00  0.00           H  
HETATM  123  H62 UNL     1       2.208  -3.594  -2.189  1.00  0.00           H  
HETATM  124  H63 UNL     1       1.336  -2.281  -3.143  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.467  -1.684  -2.091  1.00  0.00           H  
HETATM  126  H65 UNL     1       2.358   0.972  -1.063  1.00  0.00           H  
HETATM  127  H66 UNL     1       2.266   0.278  -2.703  1.00  0.00           H  
HETATM  128  H67 UNL     1       4.624   0.207  -2.997  1.00  0.00           H  
HETATM  129  H68 UNL     1       4.172   1.826  -2.455  1.00  0.00           H  
HETATM  130  H69 UNL     1       4.754   0.936   1.077  1.00  0.00           H  
HETATM  131  H70 UNL     1       5.880   2.129   0.348  1.00  0.00           H  
HETATM  132  H71 UNL     1       4.159   2.186  -0.037  1.00  0.00           H  
HETATM  133  H72 UNL     1       9.139  -0.426   1.743  1.00  0.00           H  
HETATM  134  H73 UNL     1       9.847  -0.470   0.120  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   61   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   60   70
CONECT    6    7    8   71
CONECT    7   72   73   74
CONECT    8    9   58   75
CONECT    9   10   60   76
CONECT   10   11   77   78
CONECT   11   12   58   79
CONECT   12   13   55   80
CONECT   13   14   81   82
CONECT   14   15   15   83
CONECT   15   16   53
CONECT   16   17   84   85
CONECT   17   18   51   86
CONECT   18   19
CONECT   19   20   39   87
CONECT   20   21
CONECT   21   22   24   88
CONECT   22   23   89   90
CONECT   23   91
CONECT   24   25   26   92
CONECT   25   93
CONECT   26   27   39   94
CONECT   27   28
CONECT   28   29   37   95
CONECT   29   30
CONECT   30   31   33   96
CONECT   31   32   97   98
CONECT   32   99
CONECT   33   34   35  100
CONECT   34  101
CONECT   35   36   37  102
CONECT   36  103
CONECT   37   38  104
CONECT   38  105
CONECT   39   40  106
CONECT   40   41
CONECT   41   42   49  107
CONECT   42   43
CONECT   43   44   45  108
CONECT   44  109  110  111
CONECT   45   46   47  112
CONECT   46  113
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116
CONECT   50  117
CONECT   51   52  118  119
CONECT   52   53  120  121
CONECT   53   54   55
CONECT   54  122  123  124
CONECT   55   56  125
CONECT   56   57  126  127
CONECT   57   58  128  129
CONECT   58   59
CONECT   59  130  131  132
CONECT   60   61
CONECT   61  133  134
END

HMDB0258365
     RDKit          3D
Solatunine
134142  0  0  0  0  0  0  0  0999 V2000
   11.4428    0.8468    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098    1.3259    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244    1.8733   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    2.1818   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383    1.9805   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    2.0304   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    2.2187   -2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    0.6821   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -0.1398   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -0.9336    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.8821   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Solanin	ChEBI
a-Solanin	Generator
Α-solanin	Generator
a-Solanine	Generator
Α-solanine	Generator
Solanine	MeSH

Chemical Formula

C₄₅H₇₃NO₁₅

Average Molecular Weight

868.0588

Monoisotopic Molecular Weight

867.498020671

IUPAC Name

2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

α-solanine

CAS Registry Number

20562-02-1

SMILES

CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3

InChI Key

ZGVSETXHNHBTRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Solanidane skeleton
Oligosaccharide
Diterpenoid
Steroidal alkaloid
Azasteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Alkaloid or derivatives
Indolizidine
Piperidine
Oxane
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Polyol
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic heterohexacyclic compound (CHEBI:9188 )
trisaccharide derivative (CHEBI:9188 )
steroid saponin (CHEBI:9188 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034202)

Biofluid or Excreta

Urine (HMDB: HMDB0034202)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034202)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034202)

Source

Endogenous

Endogenous (HMDB: HMDB0034202)

Plant

Plant (HMDB: HMDB0034202)

Animal

Animal (HMDB: HMDB0034202)

Exogenous

Food

Food (HMDB: HMDB0034202)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034202)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034202)

Cellular process

Cell signaling (HMDB: HMDB0034202)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034202)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0034202)

Molecular messenger

Signaling molecule (HMDB: HMDB0034202)

Industrial applicationIndirect biological role

Phytotoxin (HMDB: HMDB0034202)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	286 °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	0.62 g/L	ALOGPS
logP	1.29	ALOGPS
logP	-0.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	11.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	240.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	216.55 m³·mol⁻¹	ChemAxon
Polarizability	96.68 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.918	30932474
DeepCCS	[M+Na]+	292.54	30932474
AllCCS	[M+H]+	279.1	32859911
AllCCS	[M+H-H2O]+	279.3	32859911
AllCCS	[M+NH4]+	278.8	32859911
AllCCS	[M+Na]+	278.8	32859911
AllCCS	[M-H]-	246.9	32859911
AllCCS	[M+Na-2H]-	252.9	32859911
AllCCS	[M+HCOO]-	259.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O	4126.4	Standard polar	33892256
alpha-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O	4597.2	Standard non polar	33892256
alpha-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O	6437.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0100000490-26fbd1e8e7c4fb54358c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0wt9-2910000000-1486688b2530f7ae2c63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0gb9-0100000790-3982d4df09db1854e9ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0ldi-1000000960-8f2b5f58a8b2e8157883	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0000000190-20779a3b109d59adb5c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-2200000490-b704282b2763f43b5aab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-03du-3900000000-e46a672317512c3c2d81	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0000000090-86cc287ae5feda4b6d27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0000000090-66a874259102babaa4ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Negative-QTOF	splash10-014i-0100000490-16fffc999b9c8ac3c1c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0000000090-62318979f4a819fe9381	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0gi0-0400000910-63bd04f091ae211d5348	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0udi-0100000900-6d995d3d546c5f395ba7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0000000090-83ec62b58c22dd982bca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0gb9-3900000000-e638309eff0463450fa1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0udi-0300000900-8f061acf9db073174a49	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0zfr-0100000900-bdb62b7c4f901d862f22	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-0udi-2910000000-16ff2d37d80e30891d42	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Solanine 6V, Positive-QTOF	splash10-014i-0020000490-ecc1692c1d846a42fcb0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 10V, Positive-QTOF	splash10-0k9t-0209031640-e83f7005c90396a5118b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 20V, Positive-QTOF	splash10-052b-0109040200-1a96e39178d96af0cf1b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 40V, Positive-QTOF	splash10-0a4j-1209050100-afe02a8bd2ff9f579566	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 10V, Negative-QTOF	splash10-0fr2-2709122770-f083f6af091813806360	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 20V, Negative-QTOF	splash10-0002-1709012310-7dc0b53017f950d2d69d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Solanine 40V, Negative-QTOF	splash10-0002-8809010000-a2432091c3eede4b8230	2015-04-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00002262

Chemspider ID

7828094

KEGG Compound ID

Not Available

BioCyc ID

CPD-9211

BiGG ID

Not Available

Wikipedia Link

Solanine

METLIN ID

Not Available

PubChem Compound

9549171

PDB ID

Not Available

ChEBI ID

9188

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 alpha-Solanine (HMDB0034202)

MOL for HMDB0034202 (alpha-Solanine)

3D MOL for HMDB0034202 (alpha-Solanine)

3D SDF for HMDB0034202 (alpha-Solanine)

3D-SDF for HMDB0034202 (alpha-Solanine)

PDB for HMDB0034202 (alpha-Solanine)

3D PDB for HMDB0034202 (alpha-Solanine)

SMILES for HMDB0034202 (alpha-Solanine)

INCHI for HMDB0034202 (alpha-Solanine)

Structure for HMDB0034202 (alpha-Solanine)

3D Structure for HMDB0034202 (alpha-Solanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra