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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:10:47 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034357

Secondary Accession Numbers

HMDB34357

Metabolite Identification

Common Name

beta-Solamarine

Description

beta-Solamarine, also known as β-solamarine or solamarin, beta, 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-Solamarine is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061307452D          

 61 69  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0971   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5504   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3740   -7.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626   -6.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8274   -7.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862   -6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4571   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335   -6.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7443   -8.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -6.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6510   -7.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565   -7.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104   -5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  2  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 29  1  0  0  0  0
 38 35  1  0  0  0  0
 39 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 39  1  0  0  0  0
 43  5  1  0  0  0  0
 43 12  1  0  0  0  0
 43 23  1  0  0  0  0
 43 26  1  0  0  0  0
 44  6  1  0  0  0  0
 44 13  1  0  0  0  0
 44 27  1  0  0  0  0
 44 30  1  0  0  0  0
 45 14  1  0  0  0  0
 45 20  1  0  0  0  0
 46 17  1  0  0  0  0
 46 45  1  0  0  0  0
 47 18  1  0  0  0  0
 48 31  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 21  1  0  0  0  0
 55 40  1  0  0  0  0
 56 22  1  0  0  0  0
 56 42  1  0  0  0  0
 57 24  1  0  0  0  0
 57 41  1  0  0  0  0
 58 29  1  0  0  0  0
 58 41  1  0  0  0  0
 59 38  1  0  0  0  0
 59 42  1  0  0  0  0
 60 39  1  0  0  0  0
 60 40  1  0  0  0  0
 61 28  1  0  0  0  0
 61 45  1  0  0  0  0
M  END

HMDB0034357
     RDKit          3D
beta-Solamarine
134142  0  0  0  0  0  0  0  0999 V2000
  -12.6111    1.5709    2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1997    1.7466    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9015    2.5594    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720    1.5200    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6991    0.7975   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0843    0.5615   -0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9739    0.4254    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -0.4959    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7358   -0.9640   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6946   -2.0238   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.3966   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -1.9885   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -2.6509   -2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -2.5178   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.1924   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.1054   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.5070    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.9014    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.8425    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.8494   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.2716   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.4134   -1.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -0.6433   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.4464    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.3904    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    0.2565    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -0.1278    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.4961    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661   -1.9816    3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432   -2.0924    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -1.7278    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851   -1.6075   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -1.9572   -1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   -0.1179   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694    0.3394   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937    1.3227   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    2.4961   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    3.3290   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6074    4.5842    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    2.7259   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9991    3.3430   -1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580    1.2281   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266    0.6066    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    0.8764   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    1.4728   -2.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2662    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    1.4901    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.8056    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.0666    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.8759    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.2286    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.9339    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -3.2153    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.0595   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -0.4786    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.4632   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347    0.1028   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.8212   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0596    0.2701   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8502    1.3932   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1569    2.6555   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1166    0.6751    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2229    2.4499    3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6937    1.5317    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0202    2.3103    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7974    3.2900    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9590    3.0851    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1004    0.7695    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8413    1.9370    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1834   -0.2790   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6466   -0.3777    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9521    0.0994    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -1.3301   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9296   -2.9362   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -2.4057   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -1.5215   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.8362   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -3.7521   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -2.2117   -3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -2.7110   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -3.1475   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.5129   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.4014    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.0959    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.1338   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.6768   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.3003   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.3880   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.5107    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.3614    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -1.8852    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385   -1.5455    3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   -3.0980    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -1.6779    3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636   -3.1837    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   -1.7554    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299   -2.1109   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7906   -1.4497   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    0.4131   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307452D          

 61 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1

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

> <INCHI_KEY>
VTYQXQQQKWLGBA-UHFFFAOYSA-N

> <FORMULA>
C45H73NO15

> <MOLECULAR_WEIGHT>
868.0588

> <EXACT_MASS>
867.498020671

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
96.02399604553099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.3911905436666674

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.370421551861217

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.885747198053554

> <JCHEM_PKA_STRONGEST_BASIC>
9.539679889166203

> <JCHEM_POLAR_SURFACE_AREA>
238.4799999999999

> <JCHEM_REFRACTIVITY>
216.09930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034357
     RDKit          3D
beta-Solamarine
134142  0  0  0  0  0  0  0  0999 V2000
  -12.6111    1.5709    2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1997    1.7466    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9015    2.5594    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720    1.5200    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6991    0.7975   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0843    0.5615   -0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9739    0.4254    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -0.4959    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7358   -0.9640   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6946   -2.0238   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.3966   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -1.9885   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -2.6509   -2.3713 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       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.315 -15.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.475 -10.229   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0      27.161 -14.626   0.000  0.00  0.00           C+0
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HETATM   25  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
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HETATM   28  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.698 -14.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.704 -11.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.544 -13.429   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.241 -11.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.853 -12.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.087 -10.498   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.316 -11.963   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.396  -9.121   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.724  -0.960   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      29.389 -16.092   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.857 -12.982   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      31.082 -13.518   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.932 -13.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      29.699 -10.766   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      26.470 -13.250   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.859  -9.032   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7    8   23                                                       
CONECT    8    7   25                                                       
CONECT    9   14   19                                                       
CONECT   10   12   24                                                       
CONECT   11   13   26                                                       
CONECT   12   10   43                                                       
CONECT   13   11   44                                                       
CONECT   14    9   45                                                       
CONECT   15   23   24                                                       
CONECT   16   27   28                                                       
CONECT   17   19   46                                                       
CONECT   18   29   47                                                       
CONECT   19    1    9   17                                                  
CONECT   20    2   30   45                                                  
CONECT   21    3   31   55                                                  
CONECT   22    4   32   56                                                  
CONECT   23    7   15   43                                                  
CONECT   24   10   15   57                                                  
CONECT   25    8   26   27                                                  
CONECT   26   11   25   43                                                  
CONECT   27   16   25   44                                                  
CONECT   28   16   30   61                                                  
CONECT   29   18   38   58                                                  
CONECT   30   20   28   44                                                  
CONECT   31   21   33   48                                                  
CONECT   32   22   34   49                                                  
CONECT   33   31   36   50                                                  
CONECT   34   32   39   51                                                  
CONECT   35   37   38   52                                                  
CONECT   36   33   40   53                                                  
CONECT   37   35   41   54                                                  
CONECT   38   29   35   59                                                  
CONECT   39   34   42   60                                                  
CONECT   40   36   55   60                                                  
CONECT   41   37   57   58                                                  
CONECT   42   39   56   59                                                  
CONECT   43    5   12   23   26                                             
CONECT   44    6   13   27   30                                             
CONECT   45   14   20   46   61                                             
CONECT   46   17   45                                                       
CONECT   47   18                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   21   40                                                       
CONECT   56   22   42                                                       
CONECT   57   24   41                                                       
CONECT   58   29   41                                                       
CONECT   59   38   42                                                       
CONECT   60   39   40                                                       
CONECT   61   28   45                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0034357
HETATM    1  C1  UNL     1     -12.611   1.571   2.621  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.200   1.747   1.193  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.902   2.559   1.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.772   1.520   1.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.699   0.797  -0.200  1.00  0.00           C  
HETATM    6  N1  UNL     1     -11.084   0.561  -0.641  1.00  0.00           N  
HETATM    7  C6  UNL     1     -11.974   0.425   0.497  1.00  0.00           C  
HETATM    8  O1  UNL     1      -9.185  -0.496   0.055  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.736  -0.964  -1.175  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.695  -2.024  -1.081  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.482  -1.397  -1.720  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.205  -1.988  -1.264  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.417  -2.651  -2.371  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.964  -2.518  -2.195  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.359  -2.192  -1.069  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.881  -2.105  -1.080  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.283  -1.507   0.155  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.045  -1.901   0.327  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.940  -0.842   0.392  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.835  -0.849  -0.668  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.652   0.272  -0.693  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.391   0.413  -1.994  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.197  -0.643  -2.327  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.498   0.446   0.534  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.589  -0.390   0.480  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.796   0.256   0.573  1.00  0.00           C  
HETATM   27  O6  UNL     1       7.373  -0.128   1.809  1.00  0.00           O  
HETATM   28  C21 UNL     1       7.423  -1.496   1.855  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.866  -1.982   3.197  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.343  -2.092   0.808  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.661  -1.728   0.962  1.00  0.00           O  
HETATM   32  C24 UNL     1       7.885  -1.607  -0.579  1.00  0.00           C  
HETATM   33  O8  UNL     1       8.864  -1.957  -1.498  1.00  0.00           O  
HETATM   34  C25 UNL     1       7.813  -0.118  -0.482  1.00  0.00           C  
HETATM   35  O9  UNL     1       9.069   0.339  -0.066  1.00  0.00           O  
HETATM   36  C26 UNL     1       9.594   1.323  -0.890  1.00  0.00           C  
HETATM   37  O10 UNL     1       9.669   2.496  -0.140  1.00  0.00           O  
HETATM   38  C27 UNL     1      10.700   3.329  -0.553  1.00  0.00           C  
HETATM   39  C28 UNL     1      10.607   4.584   0.312  1.00  0.00           C  
HETATM   40  C29 UNL     1      12.059   2.726  -0.298  1.00  0.00           C  
HETATM   41  O11 UNL     1      12.999   3.343  -1.101  1.00  0.00           O  
HETATM   42  C30 UNL     1      12.058   1.228  -0.472  1.00  0.00           C  
HETATM   43  O12 UNL     1      11.927   0.607   0.752  1.00  0.00           O  
HETATM   44  C31 UNL     1      10.918   0.876  -1.407  1.00  0.00           C  
HETATM   45  O13 UNL     1      11.176   1.473  -2.649  1.00  0.00           O  
HETATM   46  C32 UNL     1       3.680   0.266   1.791  1.00  0.00           C  
HETATM   47  O14 UNL     1       3.094   1.490   2.116  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.652  -0.806   1.729  1.00  0.00           C  
HETATM   49  O15 UNL     1       3.196  -2.067   2.057  1.00  0.00           O  
HETATM   50  C34 UNL     1      -1.113  -1.876   1.390  1.00  0.00           C  
HETATM   51  C35 UNL     1      -2.461  -1.229   1.213  1.00  0.00           C  
HETATM   52  C36 UNL     1      -3.213  -1.934   0.130  1.00  0.00           C  
HETATM   53  C37 UNL     1      -3.783  -3.215   0.701  1.00  0.00           C  
HETATM   54  C38 UNL     1      -4.348  -1.060  -0.433  1.00  0.00           C  
HETATM   55  C39 UNL     1      -5.223  -0.479   0.616  1.00  0.00           C  
HETATM   56  C40 UNL     1      -6.201   0.463  -0.049  1.00  0.00           C  
HETATM   57  C41 UNL     1      -6.635   0.103  -1.411  1.00  0.00           C  
HETATM   58  C42 UNL     1      -5.822   0.821  -2.499  1.00  0.00           C  
HETATM   59  C43 UNL     1      -8.060   0.270  -1.761  1.00  0.00           C  
HETATM   60  C44 UNL     1      -8.850   1.393  -1.269  1.00  0.00           C  
HETATM   61  C45 UNL     1      -8.157   2.655  -0.940  1.00  0.00           C  
HETATM   62  H1  UNL     1     -12.117   0.675   3.038  1.00  0.00           H  
HETATM   63  H2  UNL     1     -12.223   2.450   3.188  1.00  0.00           H  
HETATM   64  H3  UNL     1     -13.694   1.532   2.775  1.00  0.00           H  
HETATM   65  H4  UNL     1     -13.020   2.310   0.675  1.00  0.00           H  
HETATM   66  H5  UNL     1     -10.797   3.290   1.882  1.00  0.00           H  
HETATM   67  H6  UNL     1     -10.959   3.085   0.120  1.00  0.00           H  
HETATM   68  H7  UNL     1     -10.100   0.770   1.869  1.00  0.00           H  
HETATM   69  H8  UNL     1      -8.841   1.937   1.471  1.00  0.00           H  
HETATM   70  H9  UNL     1     -11.183  -0.279  -1.216  1.00  0.00           H  
HETATM   71  H10 UNL     1     -11.647  -0.378   1.185  1.00  0.00           H  
HETATM   72  H11 UNL     1     -12.952   0.099   0.089  1.00  0.00           H  
HETATM   73  H12 UNL     1      -9.549  -1.330  -1.825  1.00  0.00           H  
HETATM   74  H13 UNL     1      -7.930  -2.936  -1.705  1.00  0.00           H  
HETATM   75  H14 UNL     1      -7.502  -2.406  -0.065  1.00  0.00           H  
HETATM   76  H15 UNL     1      -6.575  -1.521  -2.816  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.486  -2.836  -0.568  1.00  0.00           H  
HETATM   78  H17 UNL     1      -4.651  -3.752  -2.450  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.752  -2.212  -3.333  1.00  0.00           H  
HETATM   80  H19 UNL     1      -2.354  -2.711  -3.093  1.00  0.00           H  
HETATM   81  H20 UNL     1      -0.483  -3.147  -1.244  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.502  -1.513  -1.951  1.00  0.00           H  
HETATM   83  H22 UNL     1      -0.289  -0.401   0.107  1.00  0.00           H  
HETATM   84  H23 UNL     1       1.360   0.096   0.301  1.00  0.00           H  
HETATM   85  H24 UNL     1       2.901   1.134  -0.716  1.00  0.00           H  
HETATM   86  H25 UNL     1       3.655   0.677  -2.783  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.080   1.300  -1.864  1.00  0.00           H  
HETATM   88  H27 UNL     1       4.602  -1.388  -2.639  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.878   1.511   0.608  1.00  0.00           H  
HETATM   90  H29 UNL     1       6.697   1.361   0.665  1.00  0.00           H  
HETATM   91  H30 UNL     1       6.406  -1.885   1.667  1.00  0.00           H  
HETATM   92  H31 UNL     1       8.839  -1.545   3.518  1.00  0.00           H  
HETATM   93  H32 UNL     1       7.932  -3.098   3.181  1.00  0.00           H  
HETATM   94  H33 UNL     1       7.111  -1.678   3.950  1.00  0.00           H  
HETATM   95  H34 UNL     1       8.264  -3.184   0.867  1.00  0.00           H  
HETATM   96  H35 UNL     1      10.010  -1.755   1.867  1.00  0.00           H  
HETATM   97  H36 UNL     1       6.930  -2.111  -0.819  1.00  0.00           H  
HETATM   98  H37 UNL     1       8.791  -1.450  -2.345  1.00  0.00           H  
HETATM   99  H38 UNL     1       7.525   0.413  -1.394  1.00  0.00           H  
HETATM  100  H39 UNL     1       8.873   1.501  -1.720  1.00  0.00           H  
HETATM  101  H40 UNL     1      10.549   3.654  -1.600  1.00  0.00           H  
HETATM  102  H41 UNL     1      11.348   5.334   0.041  1.00  0.00           H  
HETATM  103  H42 UNL     1       9.559   4.956   0.260  1.00  0.00           H  
HETATM  104  H43 UNL     1      10.735   4.217   1.373  1.00  0.00           H  
HETATM  105  H44 UNL     1      12.363   2.928   0.767  1.00  0.00           H  
HETATM  106  H45 UNL     1      13.308   4.164  -0.638  1.00  0.00           H  
HETATM  107  H46 UNL     1      13.004   0.958  -1.003  1.00  0.00           H  
HETATM  108  H47 UNL     1      11.500   1.261   1.371  1.00  0.00           H  
HETATM  109  H48 UNL     1      10.975  -0.217  -1.565  1.00  0.00           H  
HETATM  110  H49 UNL     1      12.044   1.226  -3.019  1.00  0.00           H  
HETATM  111  H50 UNL     1       4.366   0.025   2.628  1.00  0.00           H  
HETATM  112  H51 UNL     1       3.242   2.134   1.396  1.00  0.00           H  
HETATM  113  H52 UNL     1       1.918  -0.596   2.560  1.00  0.00           H  
HETATM  114  H53 UNL     1       2.853  -2.724   1.403  1.00  0.00           H  
HETATM  115  H54 UNL     1      -0.580  -1.473   2.282  1.00  0.00           H  
HETATM  116  H55 UNL     1      -1.200  -2.959   1.389  1.00  0.00           H  
HETATM  117  H56 UNL     1      -2.390  -0.144   0.996  1.00  0.00           H  
HETATM  118  H57 UNL     1      -2.978  -1.313   2.194  1.00  0.00           H  
HETATM  119  H58 UNL     1      -4.709  -3.014   1.283  1.00  0.00           H  
HETATM  120  H59 UNL     1      -3.905  -4.003  -0.072  1.00  0.00           H  
HETATM  121  H60 UNL     1      -3.072  -3.637   1.439  1.00  0.00           H  
HETATM  122  H61 UNL     1      -3.828  -0.292  -1.039  1.00  0.00           H  
HETATM  123  H62 UNL     1      -5.707  -1.252   1.212  1.00  0.00           H  
HETATM  124  H63 UNL     1      -4.556   0.083   1.329  1.00  0.00           H  
HETATM  125  H64 UNL     1      -7.092   0.501   0.615  1.00  0.00           H  
HETATM  126  H65 UNL     1      -5.665   1.458  -0.064  1.00  0.00           H  
HETATM  127  H66 UNL     1      -5.117   0.134  -3.011  1.00  0.00           H  
HETATM  128  H67 UNL     1      -6.476   1.217  -3.311  1.00  0.00           H  
HETATM  129  H68 UNL     1      -5.302   1.711  -2.085  1.00  0.00           H  
HETATM  130  H69 UNL     1      -8.137   0.118  -2.880  1.00  0.00           H  
HETATM  131  H70 UNL     1      -9.572   1.668  -2.107  1.00  0.00           H  
HETATM  132  H71 UNL     1      -7.676   2.750   0.023  1.00  0.00           H  
HETATM  133  H72 UNL     1      -7.423   2.865  -1.759  1.00  0.00           H  
HETATM  134  H73 UNL     1      -8.883   3.523  -1.008  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    7   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    8   60
CONECT    6    7   70
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   59   73
CONECT   10   11   74   75
CONECT   11   12   57   76
CONECT   12   13   54   77
CONECT   13   14   78   79
CONECT   14   15   15   80
CONECT   15   16   52
CONECT   16   17   81   82
CONECT   17   18   50   83
CONECT   18   19
CONECT   19   20   48   84
CONECT   20   21
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25   46   89
CONECT   25   26
CONECT   26   27   34   90
CONECT   27   28
CONECT   28   29   30   91
CONECT   29   92   93   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99
CONECT   35   36
CONECT   36   37   44  100
CONECT   37   38
CONECT   38   39   40  101
CONECT   39  102  103  104
CONECT   40   41   42  105
CONECT   41  106
CONECT   42   43   44  107
CONECT   43  108
CONECT   44   45  109
CONECT   45  110
CONECT   46   47   48  111
CONECT   47  112
CONECT   48   49  113
CONECT   49  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53   54
CONECT   53  119  120  121
CONECT   54   55  122
CONECT   55   56  123  124
CONECT   56   57  125  126
CONECT   57   58   59
CONECT   58  127  128  129
CONECT   59   60  130
CONECT   60   61  131
CONECT   61  132  133  134
END

HMDB0034357
     RDKit          3D
beta-Solamarine
134142  0  0  0  0  0  0  0  0999 V2000
  -12.6111    1.5709    2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1997    1.7466    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9015    2.5594    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720    1.5200    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6991    0.7975   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0843    0.5615   -0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9739    0.4254    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -0.4959    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7358   -0.9640   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Solamarine	Generator
Β-solamarine	Generator
Solamarin, beta	HMDB

Chemical Formula

C₄₅H₇₃NO₁₅

Average Molecular Weight

868.0588

Monoisotopic Molecular Weight

867.498020671

IUPAC Name

2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

3671-38-3

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1

InChI Identifier

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

InChI Key

VTYQXQQQKWLGBA-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
Spirosolane skeleton
Oligosaccharide
Diterpenoid
Steroidal alkaloid
Azasteroid
Delta-5-steroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Azaspirodecane
Alkaloid or derivatives
Piperidine
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiaminal
Azacycle
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Acetal
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Amine
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034357)

Biofluid or Excreta

Urine (HMDB: HMDB0034357)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034357)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034357)

Source

Endogenous

Endogenous (HMDB: HMDB0034357)

Plant

Plant (HMDB: HMDB0034357)

Animal

Animal (HMDB: HMDB0034357)

Exogenous

Food

Food (HMDB: HMDB0034357)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034357)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034357)

Cellular process

Cell signaling (HMDB: HMDB0034357)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034357)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0034357)

Molecular messenger

Signaling molecule (HMDB: HMDB0034357)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034357)

Emulsifier (HMDB: HMDB0034357)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 - 277 °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	0.16 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.39	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	238.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	216.1 m³·mol⁻¹	ChemAxon
Polarizability	96.02 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]-	316.561	30932474
DeepCCS	[M+Na]+	290.644	30932474
AllCCS	[M+H]+	282.2	32859911
AllCCS	[M+H-H2O]+	282.4	32859911
AllCCS	[M+NH4]+	281.8	32859911
AllCCS	[M+Na]+	281.7	32859911
AllCCS	[M-H]-	250.6	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	263.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	4195.9	Standard polar	33892256
beta-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	5257.7	Standard non polar	33892256
beta-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	6352.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 10V, Positive-QTOF	splash10-0w4j-0207890860-a2b486986c551fb06f34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 20V, Positive-QTOF	splash10-03dj-0215960300-a770291df1185fd2f6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 40V, Positive-QTOF	splash10-03di-0718940110-62705e9236dc4074f9e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 10V, Negative-QTOF	splash10-044i-3526861980-6c27e86680bc40b83512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 20V, Negative-QTOF	splash10-03di-3713940310-17586715f8bfc569a96e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 40V, Negative-QTOF	splash10-03di-4602920000-f758d7daa84ac4a1486d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 10V, Negative-QTOF	splash10-014i-0000000190-c8497ba75f6bf5283309	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 20V, Negative-QTOF	splash10-066r-3410120190-f39699f5d162f92bd56d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 40V, Negative-QTOF	splash10-01ox-9501220220-4afed0ee1411da41a871	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 10V, Positive-QTOF	splash10-016r-0120020090-c37918f3504ce7e1c9f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 20V, Positive-QTOF	splash10-02bb-0927210130-bb1e5591273a6b1f588e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Solamarine 40V, Positive-QTOF	splash10-0fai-2910400010-ffe3a110f0e0626a5a62	2021-09-25	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

FDB012722

KNApSAcK ID

C00036802

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14428444

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-Solamarine (HMDB0034357)

MOL for HMDB0034357 (beta-Solamarine)

3D MOL for HMDB0034357 (beta-Solamarine)

3D SDF for HMDB0034357 (beta-Solamarine)

3D-SDF for HMDB0034357 (beta-Solamarine)

PDB for HMDB0034357 (beta-Solamarine)

3D PDB for HMDB0034357 (beta-Solamarine)

SMILES for HMDB0034357 (beta-Solamarine)

INCHI for HMDB0034357 (beta-Solamarine)

Structure for HMDB0034357 (beta-Solamarine)

3D Structure for HMDB0034357 (beta-Solamarine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra