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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:06 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033696

Secondary Accession Numbers

HMDB33696

Metabolite Identification

Common Name

beta-Solanine

Description

beta-Solanine, also known as β-solanine, 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. beta-Solanine is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061307182D          

 51 58  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
    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
   14.4628    0.3383    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
    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
   14.7274   -0.4431    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
   15.5364   -0.6047    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
   15.8010   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565   -2.0059    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
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -1.8443    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
   15.0073    0.9582    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
   16.0809    0.0152    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
   16.6100   -1.5477    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
   13.3739   -0.9013    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
   14.1829   -1.0629    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
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  2  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  3  1  0  0  0  0
 38 11  1  0  0  0  0
 38 20  1  0  0  0  0
 38 23  1  0  0  0  0
 39  4  1  0  0  0  0
 39 12  1  0  0  0  0
 39 24  1  0  0  0  0
 39 29  1  0  0  0  0
 40 15  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 34  1  0  0  0  0
 48 21  1  0  0  0  0
 48 37  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 28  1  0  0  0  0
 50 37  1  0  0  0  0
 51 35  1  0  0  0  0
 51 36  1  0  0  0  0
M  END

HMDB0033696
     RDKit          3D
beta-Solanine
114121  0  0  0  0  0  0  0  0999 V2000
  -10.2452   -0.0592   -3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3037    1.0394   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9171    1.6455   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5702    0.6792   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411    0.9865    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647   -0.1177    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3973   -1.2382    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295   -0.5147   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    0.7152   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    1.6039    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.7334    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.0400    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.4472    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.3759    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.2068    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.0654    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.2584    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1093    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.6418    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.6313    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -1.1933    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.3598    3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.7181    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.6153    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    0.7331    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -0.8472    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.1286   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -0.9491   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054   -0.8175   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    0.4449   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5419    0.3445   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -0.3849   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.2401   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    2.2474   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    0.3650   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443   -0.1959   -3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -0.6776   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   -1.8560   -3.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   -0.5393   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    0.6836   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1059   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7740   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.8307    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    2.2333    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.7366    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -0.5139   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.3559    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.6678    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5603    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4105    1.2038   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    0.4614   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2641    0.0677   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8853   -1.0462   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3222   -0.1228   -4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683    1.7937   -3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4027    2.6123   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0126    1.7653   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    0.9039    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6920   -0.3349   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    1.9498    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    0.3104    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.0435    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2422   -1.6140    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4384   -0.7996    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -1.4197   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    0.5468   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.2874   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029    2.2514    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.9095    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    2.1628    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.2224    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.1312    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.1669    3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3788    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.9387    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.5957    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.3250    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.4020    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -2.0637    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -3.2339    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.8850    4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.1505    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.2326    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -1.9373    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -2.0220   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    1.0019    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393   -0.0625    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9358    1.3713   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -0.1088   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921    1.7411   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.8493   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    1.0429   -3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -0.2839   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.4263   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.7014   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3134   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.6281   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.8109   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8015   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2335   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    1.8187   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    2.9239    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.6523    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.2196    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5919   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -1.1434   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.3311   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.9946   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -2.1185    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.9986    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.1458    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -2.3496    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307182D          

 51 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033696

> <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)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3

> <INCHI_KEY>
OCVQAFQRXHOFMV-UHFFFAOYSA-N

> <FORMULA>
C39H63NO11

> <MOLECULAR_WEIGHT>
721.9176

> <EXACT_MASS>
721.440111863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
82.66585029873735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.3419835711803671

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.649562771182286

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275103762852726

> <JCHEM_PKA_STRONGEST_BASIC>
11.82736943596446

> <JCHEM_POLAR_SURFACE_AREA>
181.76999999999998

> <JCHEM_REFRACTIVITY>
185.68400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033696
     RDKit          3D
beta-Solanine
114121  0  0  0  0  0  0  0  0999 V2000
  -10.2452   -0.0592   -3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3037    1.0394   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5702    0.6792   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411    0.9865    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647   -0.1177    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3973   -1.2382    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295   -0.5147   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    0.7152   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    1.6039    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.7334    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.0400    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.4472    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.3759    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.2068    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.0654    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.2584    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1093    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.6418    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.6313    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -1.1933    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.3598    3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.7181    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.6153    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    0.7331    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -0.8472    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.1286   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -0.9491   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5419    0.3445   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -0.3849   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.2401   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3304    0.3650   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443   -0.1959   -3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8629    0.6836   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1059   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7740   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.8307    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    2.2333    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.7366    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -0.5139   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.3559    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.6678    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5603    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4105    1.2038   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    0.4614   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2641    0.0677   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0126    1.7653   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    0.9039    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6920   -0.3349   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    1.9498    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    0.3104    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.0435    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2422   -1.6140    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4384   -0.7996    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5800    0.5468   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4242   -2.0637    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8482    1.0429   -3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -0.2839   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.4263   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.7014   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3134   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.6281   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.8109   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8015   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2335   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    1.8187   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    2.9239    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.6523    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.2196    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5919   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -1.1434   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.3311   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.9946   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -2.1185    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.9986    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.1458    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -2.3496    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    0.4885   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352   -0.6013   -1.9845 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       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      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.997   0.631   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.491  -0.827   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.001  -1.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.495  -2.587   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.479  -3.744   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.969  -3.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      28.014   1.789   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.018   0.028   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      31.005  -2.889   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.973  -5.203   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.475  -1.984   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5    8   18                                                       
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8    5   25                                                       
CONECT    9   11   21                                                       
CONECT   10   12   23                                                       
CONECT   11    9   38                                                       
CONECT   12   10   39                                                       
CONECT   13   20   21                                                       
CONECT   14   24   26                                                       
CONECT   15   18   40                                                       
CONECT   16   27   41                                                       
CONECT   17   28   42                                                       
CONECT   18    1    5   15                                                  
CONECT   19    2   25   29                                                  
CONECT   20    6   13   38                                                  
CONECT   21    9   13   48                                                  
CONECT   22    7   23   24                                                  
CONECT   23   10   22   38                                                  
CONECT   24   14   22   39                                                  
CONECT   25    8   19   40                                                  
CONECT   26   14   29   40                                                  
CONECT   27   16   30   49                                                  
CONECT   28   17   31   50                                                  
CONECT   29   19   26   39                                                  
CONECT   30   27   32   43                                                  
CONECT   31   28   35   44                                                  
CONECT   32   30   33   45                                                  
CONECT   33   32   36   46                                                  
CONECT   34   35   37   47                                                  
CONECT   35   31   34   51                                                  
CONECT   36   33   49   51                                                  
CONECT   37   34   48   50                                                  
CONECT   38    3   11   20   23                                             
CONECT   39    4   12   24   29                                             
CONECT   40   15   25   26                                                  
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   21   37                                                       
CONECT   49   27   36                                                       
CONECT   50   28   37                                                       
CONECT   51   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0033696
HETATM    1  C1  UNL     1     -10.245  -0.059  -3.099  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.304   1.039  -2.651  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.917   1.646  -1.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.570   0.679  -0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.141   0.986   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.465  -0.118   0.877  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.397  -1.238   1.231  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.330  -0.515  -0.012  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.089   0.715  -0.823  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.327   1.604   0.128  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.735   0.733   1.184  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.261   1.040   1.329  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.671   0.447   2.565  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.469  -0.376   2.338  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.688  -0.207   1.278  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.525  -1.065   1.086  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.582  -0.258   0.359  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.673  -1.109   0.179  1.00  0.00           O  
HETATM   19  C18 UNL     1       3.825  -0.642   0.806  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.213  -1.631   1.706  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.227  -1.193   2.553  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.618  -2.360   3.433  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.452  -2.718   4.142  1.00  0.00           O  
HETATM   24  C21 UNL     1       6.393  -0.615   1.795  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.595   0.733   2.040  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.269  -0.847   0.303  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.302  -0.129  -0.295  1.00  0.00           O  
HETATM   28  C23 UNL     1       8.252  -0.949  -0.879  1.00  0.00           C  
HETATM   29  O6  UNL     1       9.505  -0.818  -0.336  1.00  0.00           O  
HETATM   30  C24 UNL     1      10.029   0.445  -0.318  1.00  0.00           C  
HETATM   31  C25 UNL     1      11.542   0.344  -0.095  1.00  0.00           C  
HETATM   32  O7  UNL     1      12.144  -0.385  -1.109  1.00  0.00           O  
HETATM   33  C26 UNL     1       9.745   1.240  -1.566  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.825   2.247  -1.294  1.00  0.00           O  
HETATM   35  C27 UNL     1       9.330   0.365  -2.721  1.00  0.00           C  
HETATM   36  O9  UNL     1      10.444  -0.196  -3.347  1.00  0.00           O  
HETATM   37  C28 UNL     1       8.310  -0.678  -2.350  1.00  0.00           C  
HETATM   38  O10 UNL     1       8.684  -1.856  -3.003  1.00  0.00           O  
HETATM   39  C29 UNL     1       4.910  -0.539  -0.240  1.00  0.00           C  
HETATM   40  O11 UNL     1       4.863   0.684  -0.908  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.037   0.106  -0.979  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.288   0.774  -0.994  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.027   0.831   0.294  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.808   2.233   0.879  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.545   0.737   0.061  1.00  0.00           C  
HETATM   46  C35 UNL     1      -2.941  -0.514  -0.624  1.00  0.00           C  
HETATM   47  C36 UNL     1      -3.958  -1.356   0.036  1.00  0.00           C  
HETATM   48  C37 UNL     1      -5.027  -0.668   0.786  1.00  0.00           C  
HETATM   49  C38 UNL     1      -5.408  -1.560   1.976  1.00  0.00           C  
HETATM   50  N1  UNL     1      -7.410   1.204  -1.101  1.00  0.00           N  
HETATM   51  C39 UNL     1      -7.952   0.461  -2.212  1.00  0.00           C  
HETATM   52  H1  UNL     1     -11.264   0.068  -2.642  1.00  0.00           H  
HETATM   53  H2  UNL     1      -9.885  -1.046  -2.734  1.00  0.00           H  
HETATM   54  H3  UNL     1     -10.322  -0.123  -4.206  1.00  0.00           H  
HETATM   55  H4  UNL     1      -9.168   1.794  -3.444  1.00  0.00           H  
HETATM   56  H5  UNL     1      -9.403   2.612  -1.203  1.00  0.00           H  
HETATM   57  H6  UNL     1     -11.013   1.765  -1.499  1.00  0.00           H  
HETATM   58  H7  UNL     1     -10.290   0.904   0.548  1.00  0.00           H  
HETATM   59  H8  UNL     1      -9.692  -0.335  -0.694  1.00  0.00           H  
HETATM   60  H9  UNL     1      -8.183   1.950   0.710  1.00  0.00           H  
HETATM   61  H10 UNL     1      -7.096   0.310   1.833  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.441  -2.043   0.495  1.00  0.00           H  
HETATM   63  H12 UNL     1      -8.242  -1.614   2.285  1.00  0.00           H  
HETATM   64  H13 UNL     1      -9.438  -0.800   1.274  1.00  0.00           H  
HETATM   65  H14 UNL     1      -6.529  -1.420  -0.614  1.00  0.00           H  
HETATM   66  H15 UNL     1      -5.580   0.547  -1.782  1.00  0.00           H  
HETATM   67  H16 UNL     1      -4.641   2.287  -0.363  1.00  0.00           H  
HETATM   68  H17 UNL     1      -6.103   2.251   0.632  1.00  0.00           H  
HETATM   69  H18 UNL     1      -5.182   0.910   2.203  1.00  0.00           H  
HETATM   70  H19 UNL     1      -3.219   2.163   1.470  1.00  0.00           H  
HETATM   71  H20 UNL     1      -2.376   1.222   3.333  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.477  -0.131   3.076  1.00  0.00           H  
HETATM   73  H22 UNL     1      -1.179  -1.167   3.052  1.00  0.00           H  
HETATM   74  H23 UNL     1       0.970  -1.379   2.051  1.00  0.00           H  
HETATM   75  H24 UNL     1       0.242  -1.939   0.494  1.00  0.00           H  
HETATM   76  H25 UNL     1       1.919   0.596   0.972  1.00  0.00           H  
HETATM   77  H26 UNL     1       3.633   0.325   1.321  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.805  -0.402   3.201  1.00  0.00           H  
HETATM   79  H28 UNL     1       6.424  -2.064   4.109  1.00  0.00           H  
HETATM   80  H29 UNL     1       5.888  -3.234   2.806  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.915  -1.885   4.323  1.00  0.00           H  
HETATM   82  H31 UNL     1       7.307  -1.151   2.126  1.00  0.00           H  
HETATM   83  H32 UNL     1       6.316   1.233   1.235  1.00  0.00           H  
HETATM   84  H33 UNL     1       6.513  -1.937   0.129  1.00  0.00           H  
HETATM   85  H34 UNL     1       7.962  -2.022  -0.738  1.00  0.00           H  
HETATM   86  H35 UNL     1       9.623   1.002   0.549  1.00  0.00           H  
HETATM   87  H36 UNL     1      11.739  -0.063   0.912  1.00  0.00           H  
HETATM   88  H37 UNL     1      11.936   1.371  -0.137  1.00  0.00           H  
HETATM   89  H38 UNL     1      13.073  -0.109  -1.304  1.00  0.00           H  
HETATM   90  H39 UNL     1      10.692   1.741  -1.874  1.00  0.00           H  
HETATM   91  H40 UNL     1       9.257   2.849  -0.631  1.00  0.00           H  
HETATM   92  H41 UNL     1       8.848   1.043  -3.473  1.00  0.00           H  
HETATM   93  H42 UNL     1      10.242  -0.284  -4.311  1.00  0.00           H  
HETATM   94  H43 UNL     1       7.300  -0.426  -2.711  1.00  0.00           H  
HETATM   95  H44 UNL     1       8.806  -1.701  -3.979  1.00  0.00           H  
HETATM   96  H45 UNL     1       4.679  -1.313  -1.017  1.00  0.00           H  
HETATM   97  H46 UNL     1       5.372   0.628  -1.755  1.00  0.00           H  
HETATM   98  H47 UNL     1       1.787   0.811  -1.446  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.090  -0.802  -1.618  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.915   0.234  -1.766  1.00  0.00           H  
HETATM  101  H50 UNL     1      -0.224   1.819  -1.423  1.00  0.00           H  
HETATM  102  H51 UNL     1      -1.591   2.924   0.507  1.00  0.00           H  
HETATM  103  H52 UNL     1       0.156   2.652   0.465  1.00  0.00           H  
HETATM  104  H53 UNL     1      -0.683   2.220   1.961  1.00  0.00           H  
HETATM  105  H54 UNL     1      -2.747   1.592  -0.652  1.00  0.00           H  
HETATM  106  H55 UNL     1      -2.007  -1.143  -0.742  1.00  0.00           H  
HETATM  107  H56 UNL     1      -3.255  -0.331  -1.696  1.00  0.00           H  
HETATM  108  H57 UNL     1      -4.449  -1.995  -0.758  1.00  0.00           H  
HETATM  109  H58 UNL     1      -3.440  -2.118   0.691  1.00  0.00           H  
HETATM  110  H59 UNL     1      -5.850  -0.999   2.795  1.00  0.00           H  
HETATM  111  H60 UNL     1      -4.488  -2.146   2.268  1.00  0.00           H  
HETATM  112  H61 UNL     1      -6.086  -2.350   1.543  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.224   0.488  -3.051  1.00  0.00           H  
HETATM  114  H63 UNL     1      -8.135  -0.601  -1.984  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   51   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   50   60
CONECT    6    7    8   61
CONECT    7   62   63   64
CONECT    8    9   48   65
CONECT    9   10   50   66
CONECT   10   11   67   68
CONECT   11   12   48   69
CONECT   12   13   45   70
CONECT   13   14   71   72
CONECT   14   15   15   73
CONECT   15   16   43
CONECT   16   17   74   75
CONECT   17   18   41   76
CONECT   18   19
CONECT   19   20   39   77
CONECT   20   21
CONECT   21   22   24   78
CONECT   22   23   79   80
CONECT   23   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   39   84
CONECT   27   28
CONECT   28   29   37   85
CONECT   29   30
CONECT   30   31   33   86
CONECT   31   32   87   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   94
CONECT   38   95
CONECT   39   40   96
CONECT   40   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44   45
CONECT   44  102  103  104
CONECT   45   46  105
CONECT   46   47  106  107
CONECT   47   48  108  109
CONECT   48   49
CONECT   49  110  111  112
CONECT   50   51
CONECT   51  113  114
END

HMDB0033696
     RDKit          3D
beta-Solanine
114121  0  0  0  0  0  0  0  0999 V2000
  -10.2452   -0.0592   -3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3037    1.0394   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9171    1.6455   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5702    0.6792   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411    0.9865    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647   -0.1177    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3973   -1.2382    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295   -0.5147   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    0.7152   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    1.6039    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.7334    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.0400    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.4472    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.3759    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.2068    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.0654    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.2584    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1093    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.6418    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.6313    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -1.1933    2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.3598    3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.7181    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.6153    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    0.7331    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -0.8472    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.1286   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -0.9491   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054   -0.8175   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    0.4449   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5419    0.3445   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -0.3849   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.2401   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    2.2474   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    0.3650   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443   -0.1959   -3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -0.6776   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   -1.8560   -3.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   -0.5393   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    0.6836   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1059   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7740   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.8307    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    2.2333    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.7366    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -0.5139   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.3559    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.6678    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5603    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4105    1.2038   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    0.4614   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2641    0.0677   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8853   -1.0462   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3222   -0.1228   -4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683    1.7937   -3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4027    2.6123   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0126    1.7653   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    0.9039    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6920   -0.3349   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    1.9498    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    0.3104    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -2.0435    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2422   -1.6140    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4384   -0.7996    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -1.4197   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    0.5468   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.2874   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029    2.2514    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.9095    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    2.1628    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.2224    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.1312    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.1669    3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3788    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.9387    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.5957    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.3250    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.4020    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -2.0637    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -3.2339    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.8850    4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.1505    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.2326    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -1.9373    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -2.0220   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    1.0019    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393   -0.0625    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9358    1.3713   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -0.1088   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921    1.7411   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.8493   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    1.0429   -3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -0.2839   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.4263   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.7014   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3134   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.6281   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.8109   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8015   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2335   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    1.8187   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    2.9239    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.6523    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.2196    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.5919   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -1.1434   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.3311   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.9946   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -2.1185    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.9986    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.1458    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -2.3496    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    0.4885   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352   -0.6013   -1.9845 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Solanine	Generator
Β-solanine	Generator

Chemical Formula

C₃₉H₆₃NO₁₁

Average Molecular Weight

721.9176

Monoisotopic Molecular Weight

721.440111863

IUPAC Name

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

Traditional Name

CAS Registry Number

61877-94-9

SMILES

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

InChI Identifier

InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3

InChI Key

OCVQAFQRXHOFMV-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
Diterpenoid
Steroidal alkaloid
Terpene glycoside
Delta-5-steroid
Azasteroid
Glycosyl compound
O-glycosyl compound
Disaccharide
Alkaloid or derivatives
Indolizidine
N-alkylpyrrolidine
Oxane
Piperidine
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

a glycoalkaloid (CPD-9212 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033696)

Biofluid or Excreta

Urine (HMDB: HMDB0033696)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033696)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033696)

Source

Endogenous

Endogenous (HMDB: HMDB0033696)

Plant

Plant (HMDB: HMDB0033696)

Animal

Animal (HMDB: HMDB0033696)

Exogenous

Food

Food (HMDB: HMDB0033696)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033696)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033696)

Cellular process

Cell signaling (HMDB: HMDB0033696)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033696)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033696)

Nutrient

Nutrient (HMDB: HMDB0033696)

Molecular messenger

Signaling molecule (HMDB: HMDB0033696)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033696)

Emulsifier (HMDB: HMDB0033696)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 °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	0.25 g/L	ALOGPS
logP	1.91	ALOGPS
logP	0.34	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	11.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	181.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.68 m³·mol⁻¹	ChemAxon
Polarizability	82.67 Å³	ChemAxon
Number of Rings	8	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
DarkChem	[M+H]+	260.852	31661259
DarkChem	[M-H]-	248.249	31661259
DeepCCS	[M-2H]-	297.91	30932474
DeepCCS	[M+Na]+	272.82	30932474
AllCCS	[M+H]+	260.0	32859911
AllCCS	[M+H-H2O]+	259.8	32859911
AllCCS	[M+NH4]+	260.2	32859911
AllCCS	[M+Na]+	260.3	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	242.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	3617.8	Standard polar	33892256
beta-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	4293.7	Standard non polar	33892256
beta-Solanine	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	5567.9	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 - beta-Solanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Solanine GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Solanine 6V, Positive-QTOF	splash10-00di-0000000900-338bb42ff31f46744684	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 10V, Positive-QTOF	splash10-0gwb-0009050400-54de77281018b1ba6973	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 20V, Positive-QTOF	splash10-000t-0109020000-2327340b04c4ac27fe9e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 40V, Positive-QTOF	splash10-01ot-0419010000-1ca881445808ecbf3b58	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 10V, Negative-QTOF	splash10-00fs-1319031700-578943d6c32a410a137b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 20V, Negative-QTOF	splash10-0002-1309031100-c63f8a739d75a53a579b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 40V, Negative-QTOF	splash10-0002-3409000000-965caf869cbb4117c102	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 10V, Positive-QTOF	splash10-00di-0000020900-773b15f2707c3a38c5a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 20V, Positive-QTOF	splash10-001j-0319030300-c7962ec453f2072ff8f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 40V, Positive-QTOF	splash10-006t-9401322000-2cf61aa2efc1af999810	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 10V, Negative-QTOF	splash10-00di-0000000900-0b1133b74669b19390a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 20V, Negative-QTOF	splash10-05fs-9203038800-aa41a9b2951ce7136d1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solanine 40V, Negative-QTOF	splash10-0a4i-9202112000-6953f327d07771928887	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB011806

KNApSAcK ID

C00034457

Chemspider ID

24785734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75114729

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 beta-Solanine (HMDB0033696)

MOL for HMDB0033696 (beta-Solanine)

3D MOL for HMDB0033696 (beta-Solanine)

3D SDF for HMDB0033696 (beta-Solanine)

3D-SDF for HMDB0033696 (beta-Solanine)

PDB for HMDB0033696 (beta-Solanine)

3D PDB for HMDB0033696 (beta-Solanine)

SMILES for HMDB0033696 (beta-Solanine)

INCHI for HMDB0033696 (beta-Solanine)

Structure for HMDB0033696 (beta-Solanine)

3D Structure for HMDB0033696 (beta-Solanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra