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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:01 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029371

Secondary Accession Numbers

HMDB29371

Metabolite Identification

Common Name

gamma2-Solamarine

Description

gamma2-Solamarine, also known as γ2-solamarine or khasianine, 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. gamma2-Solamarine is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061304452D          

 51 58  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
   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
   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
   12.1626   -6.2651    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
   13.4396   -5.6237    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
   13.0693   -4.8865    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
    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
   11.7093   -6.9544    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
   14.2632   -5.6717    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
   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
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  6  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  4  1  0  0  0  0
 37 11  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 25  1  0  0  0  0
 38 28  1  0  0  0  0
 39 13  1  0  0  0  0
 39 19  1  0  0  0  0
 40 16  1  0  0  0  0
 40 39  1  0  0  0  0
 41 17  1  0  0  0  0
 42 29  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 20  1  0  0  0  0
 47 35  1  0  0  0  0
 48 22  1  0  0  0  0
 48 36  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 26  1  0  0  0  0
 51 39  1  0  0  0  0
M  END

HMDB0029371
     RDKit          3D
gamma2-Solamarine
114121  0  0  0  0  0  0  0  0999 V2000
  -12.3978   -0.3508   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3931   -0.8115    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4934    0.3282    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3002   -0.3702    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3694   -0.7812    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202   -1.2620   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4590   -1.8649    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.7747    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.3078    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -1.6171   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.4457   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.9700    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -2.0050   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.9078   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.8203   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.9190   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    0.1204   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.3462   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.1294   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    1.3448   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    1.3857   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    2.0659    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.3790    1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    0.1680   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613    0.3126   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609    0.1518   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419   -0.9371   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -1.1332    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -2.4066    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9514   -0.0044    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -0.2160    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    1.3353    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    1.6901    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    1.3843   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3748    1.4277   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.0851   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -1.8708   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.8032   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.1828   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4570   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.2598    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.4057   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.3087   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.0255    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    1.2442    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.8884    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    0.6841    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    1.9942   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894    0.2004    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    0.4250    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    0.4845   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1618   -0.7430   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3849   -0.8230    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5822    0.7429   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8629   -1.2369    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0184    0.9890    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1918    0.8907    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655    0.3179    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6289   -1.2979    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -2.0879   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9559   -2.2906   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1853   -2.6427    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -1.5870    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163   -1.7424   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.5780    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.3146   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -1.5290    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.0537   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.0109   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.8214   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -1.9204   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.9335   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.2238    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -0.2090    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.1598   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    2.2491    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    3.0785    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.3020    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871   -0.0360    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.0629    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -1.1796    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788   -2.2836    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.2800    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056   -2.4909   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.0761   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6474    0.3759    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    2.1010    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    0.8786    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278    2.2929   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271    0.7390   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.7222    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.4739   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -1.7529   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.7597   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    1.9383   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    2.1068   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.2840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.7934    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.0103   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.2848   -2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    2.3696   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.4406    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.0631    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.5678    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.0042    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    1.7137    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    2.8153    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    2.4080   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    1.9827   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.5633    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0129    1.3712    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.3575   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304452D          

 51 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029371

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KRQDMAXNTWLTDZ-UHFFFAOYSA-N

> <FORMULA>
C39H63NO11

> <MOLECULAR_WEIGHT>
721.9176

> <EXACT_MASS>
721.440111863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
81.53909852048638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.115116222666665

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.499485811342254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.948316831019683

> <JCHEM_PKA_STRONGEST_BASIC>
9.539943811828564

> <JCHEM_POLAR_SURFACE_AREA>
179.55999999999995

> <JCHEM_REFRACTIVITY>
185.22970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029371
     RDKit          3D
gamma2-Solamarine
114121  0  0  0  0  0  0  0  0999 V2000
  -12.3978   -0.3508   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2202   -1.2620   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4590   -1.8649    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.7747    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.3078    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -1.6171   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1310    0.1294   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0613    0.3126   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6834    1.2442    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7288   -2.0879   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9559   -2.2906   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4225   -0.3146   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -1.5290    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.0537   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.0109   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.8214   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -1.9204   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.9335   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0125   -0.2090    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.1598   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    2.2491    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    3.0785    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.3020    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871   -0.0360    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.0629    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -1.1796    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788   -2.2836    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.2800    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056   -2.4909   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.0761   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6474    0.3759    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    2.1010    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    0.8786    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278    2.2929   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271    0.7390   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.7222    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.4739   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -1.7529   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.7597   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    1.9383   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    2.1068   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.2840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.7934    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.0103   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.2848   -2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    2.3696   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.4406    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.0631    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.5678    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.0042    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    1.7137    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    2.8153    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    2.4080   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    1.9827   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.5633    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0129    1.3712    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.3575   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    1.3961   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198    0.5524   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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      20.475 -10.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.012 -10.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.704 -11.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.241 -11.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.087 -10.498   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.396  -9.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       8.724  -0.960   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.857 -12.982   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.932 -13.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.859  -9.032   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   21                                                       
CONECT    7    6   23                                                       
CONECT    8   13   18                                                       
CONECT    9   11   22                                                       
CONECT   10   12   24                                                       
CONECT   11    9   37                                                       
CONECT   12   10   38                                                       
CONECT   13    8   39                                                       
CONECT   14   21   22                                                       
CONECT   15   25   26                                                       
CONECT   16   18   40                                                       
CONECT   17   27   41                                                       
CONECT   18    1    8   16                                                  
CONECT   19    2   28   39                                                  
CONECT   20    3   29   47                                                  
CONECT   21    6   14   37                                                  
CONECT   22    9   14   48                                                  
CONECT   23    7   24   25                                                  
CONECT   24   10   23   37                                                  
CONECT   25   15   23   38                                                  
CONECT   26   15   28   51                                                  
CONECT   27   17   34   49                                                  
CONECT   28   19   26   38                                                  
CONECT   29   20   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   33   34   44                                                  
CONECT   32   30   35   45                                                  
CONECT   33   31   36   46                                                  
CONECT   34   27   31   50                                                  
CONECT   35   32   47   50                                                  
CONECT   36   33   48   49                                                  
CONECT   37    4   11   21   24                                             
CONECT   38    5   12   25   28                                             
CONECT   39   13   19   40   51                                             
CONECT   40   16   39                                                       
CONECT   41   17                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   20   35                                                       
CONECT   48   22   36                                                       
CONECT   49   27   36                                                       
CONECT   50   34   35                                                       
CONECT   51   26   39                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0029371
HETATM    1  C1  UNL     1     -12.398  -0.351  -0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.393  -0.812   0.813  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.493   0.328   1.297  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.300  -0.370   1.954  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.369  -0.781   0.833  1.00  0.00           C  
HETATM    6  N1  UNL     1      -9.220  -1.262  -0.250  1.00  0.00           N  
HETATM    7  C6  UNL     1     -10.459  -1.865   0.262  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.494  -1.775   1.178  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.207  -1.308   1.179  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.457  -1.617  -0.098  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.477  -0.446  -0.298  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.133  -0.970   0.153  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.687  -2.005  -0.825  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.263  -1.908  -1.209  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.514  -0.820  -1.111  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.911  -0.919  -1.553  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.793   0.120  -0.937  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.968   0.346  -1.588  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.131   0.129  -0.914  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.804   1.345  -0.883  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.017   1.386  -0.297  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.837   2.066   1.074  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.965   1.379   1.881  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.838   0.168  -0.201  1.00  0.00           C  
HETATM   25  O5  UNL     1       8.061   0.313  -0.862  1.00  0.00           O  
HETATM   26  C20 UNL     1       9.161   0.152  -0.031  1.00  0.00           C  
HETATM   27  O6  UNL     1       9.942  -0.937  -0.492  1.00  0.00           O  
HETATM   28  C21 UNL     1      10.934  -1.133   0.466  1.00  0.00           C  
HETATM   29  C22 UNL     1      11.711  -2.407   0.215  1.00  0.00           C  
HETATM   30  C23 UNL     1      11.951  -0.004   0.411  1.00  0.00           C  
HETATM   31  O7  UNL     1      12.850  -0.216   1.446  1.00  0.00           O  
HETATM   32  C24 UNL     1      11.297   1.335   0.570  1.00  0.00           C  
HETATM   33  O8  UNL     1      11.125   1.690   1.907  1.00  0.00           O  
HETATM   34  C25 UNL     1      10.029   1.384  -0.214  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.375   1.428  -1.572  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.216  -1.085  -0.770  1.00  0.00           C  
HETATM   37  O10 UNL     1       7.142  -1.871  -1.458  1.00  0.00           O  
HETATM   38  C27 UNL     1       5.078  -0.803  -1.688  1.00  0.00           C  
HETATM   39  O11 UNL     1       5.464  -0.183  -2.866  1.00  0.00           O  
HETATM   40  C28 UNL     1       1.101   1.457  -0.760  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.064   1.260   0.156  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.125   0.406  -0.582  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.670   1.309  -1.640  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.107   0.025   0.496  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.683   1.244   1.189  1.00  0.00           C  
HETATM   46  C34 UNL     1      -4.049   0.888   1.673  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.021   0.684   0.496  1.00  0.00           C  
HETATM   48  C36 UNL     1      -5.118   1.994  -0.209  1.00  0.00           C  
HETATM   49  C37 UNL     1      -6.289   0.200   1.107  1.00  0.00           C  
HETATM   50  C38 UNL     1      -7.558   0.425   0.404  1.00  0.00           C  
HETATM   51  C39 UNL     1      -7.564   0.484  -1.071  1.00  0.00           C  
HETATM   52  H1  UNL     1     -12.162  -0.743  -1.208  1.00  0.00           H  
HETATM   53  H2  UNL     1     -13.385  -0.823   0.083  1.00  0.00           H  
HETATM   54  H3  UNL     1     -12.582   0.743  -0.181  1.00  0.00           H  
HETATM   55  H4  UNL     1     -11.863  -1.237   1.724  1.00  0.00           H  
HETATM   56  H5  UNL     1     -11.018   0.989   2.006  1.00  0.00           H  
HETATM   57  H6  UNL     1     -10.192   0.891   0.396  1.00  0.00           H  
HETATM   58  H7  UNL     1      -8.865   0.318   2.672  1.00  0.00           H  
HETATM   59  H8  UNL     1      -9.629  -1.298   2.454  1.00  0.00           H  
HETATM   60  H9  UNL     1      -8.729  -2.088  -0.713  1.00  0.00           H  
HETATM   61  H10 UNL     1     -10.956  -2.291  -0.648  1.00  0.00           H  
HETATM   62  H11 UNL     1     -10.185  -2.643   0.975  1.00  0.00           H  
HETATM   63  H12 UNL     1      -5.594  -1.587   2.047  1.00  0.00           H  
HETATM   64  H13 UNL     1      -6.116  -1.742  -0.962  1.00  0.00           H  
HETATM   65  H14 UNL     1      -4.928  -2.578   0.060  1.00  0.00           H  
HETATM   66  H15 UNL     1      -4.423  -0.315  -1.378  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.375  -1.529   1.115  1.00  0.00           H  
HETATM   68  H17 UNL     1      -2.834  -3.054  -0.418  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.356  -2.011  -1.739  1.00  0.00           H  
HETATM   70  H19 UNL     1      -0.787  -2.821  -1.615  1.00  0.00           H  
HETATM   71  H20 UNL     1       1.270  -1.920  -1.219  1.00  0.00           H  
HETATM   72  H21 UNL     1       0.905  -0.933  -2.648  1.00  0.00           H  
HETATM   73  H22 UNL     1       2.043  -0.224   0.097  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.013  -0.209   0.125  1.00  0.00           H  
HETATM   75  H24 UNL     1       6.618   2.160  -0.871  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.839   2.249   1.545  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.408   3.078   0.889  1.00  0.00           H  
HETATM   78  H27 UNL     1       5.376   1.302   2.787  1.00  0.00           H  
HETATM   79  H28 UNL     1       7.087  -0.036   0.882  1.00  0.00           H  
HETATM   80  H29 UNL     1       8.924  -0.063   1.011  1.00  0.00           H  
HETATM   81  H30 UNL     1      10.540  -1.180   1.498  1.00  0.00           H  
HETATM   82  H31 UNL     1      12.679  -2.284   0.781  1.00  0.00           H  
HETATM   83  H32 UNL     1      11.212  -3.280   0.631  1.00  0.00           H  
HETATM   84  H33 UNL     1      12.006  -2.491  -0.846  1.00  0.00           H  
HETATM   85  H34 UNL     1      12.535  -0.076  -0.544  1.00  0.00           H  
HETATM   86  H35 UNL     1      13.647   0.376   1.404  1.00  0.00           H  
HETATM   87  H36 UNL     1      11.989   2.101   0.127  1.00  0.00           H  
HETATM   88  H37 UNL     1      11.125   0.879   2.459  1.00  0.00           H  
HETATM   89  H38 UNL     1       9.428   2.293  -0.002  1.00  0.00           H  
HETATM   90  H39 UNL     1       9.927   0.739  -2.099  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.829  -1.722   0.064  1.00  0.00           H  
HETATM   92  H41 UNL     1       7.427  -1.474  -2.303  1.00  0.00           H  
HETATM   93  H42 UNL     1       4.586  -1.753  -1.957  1.00  0.00           H  
HETATM   94  H43 UNL     1       5.106   0.760  -2.940  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.837   1.938  -1.706  1.00  0.00           H  
HETATM   96  H45 UNL     1       1.845   2.107  -0.235  1.00  0.00           H  
HETATM   97  H46 UNL     1      -0.506   2.284   0.332  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.244   0.793   1.092  1.00  0.00           H  
HETATM   99  H48 UNL     1      -2.608   1.010  -2.101  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.918   1.285  -2.486  1.00  0.00           H  
HETATM  101  H50 UNL     1      -1.655   2.370  -1.296  1.00  0.00           H  
HETATM  102  H51 UNL     1      -1.445  -0.441   1.298  1.00  0.00           H  
HETATM  103  H52 UNL     1      -2.642   2.063   0.462  1.00  0.00           H  
HETATM  104  H53 UNL     1      -2.087   1.568   2.062  1.00  0.00           H  
HETATM  105  H54 UNL     1      -3.993   0.004   2.314  1.00  0.00           H  
HETATM  106  H55 UNL     1      -4.477   1.714   2.310  1.00  0.00           H  
HETATM  107  H56 UNL     1      -4.527   2.815   0.298  1.00  0.00           H  
HETATM  108  H57 UNL     1      -6.169   2.408  -0.154  1.00  0.00           H  
HETATM  109  H58 UNL     1      -4.731   1.983  -1.253  1.00  0.00           H  
HETATM  110  H59 UNL     1      -6.389   0.563   2.164  1.00  0.00           H  
HETATM  111  H60 UNL     1      -8.013   1.371   0.839  1.00  0.00           H  
HETATM  112  H61 UNL     1      -8.120  -0.357  -1.581  1.00  0.00           H  
HETATM  113  H62 UNL     1      -8.154   1.396  -1.389  1.00  0.00           H  
HETATM  114  H63 UNL     1      -6.620   0.552  -1.595  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    7   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6    8   50
CONECT    6    7   60
CONECT    7   61   62
CONECT    8    9
CONECT    9   10   49   63
CONECT   10   11   64   65
CONECT   11   12   47   66
CONECT   12   13   44   67
CONECT   13   14   68   69
CONECT   14   15   15   70
CONECT   15   16   42
CONECT   16   17   71   72
CONECT   17   18   40   73
CONECT   18   19
CONECT   19   20   38   74
CONECT   20   21
CONECT   21   22   24   75
CONECT   22   23   76   77
CONECT   23   78
CONECT   24   25   36   79
CONECT   25   26
CONECT   26   27   34   80
CONECT   27   28
CONECT   28   29   30   81
CONECT   29   82   83   84
CONECT   30   31   32   85
CONECT   31   86
CONECT   32   33   34   87
CONECT   33   88
CONECT   34   35   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   93
CONECT   39   94
CONECT   40   41   95   96
CONECT   41   42   97   98
CONECT   42   43   44
CONECT   43   99  100  101
CONECT   44   45  102
CONECT   45   46  103  104
CONECT   46   47  105  106
CONECT   47   48   49
CONECT   48  107  108  109
CONECT   49   50  110
CONECT   50   51  111
CONECT   51  112  113  114
END

HMDB0029371
     RDKit          3D
gamma2-Solamarine
114121  0  0  0  0  0  0  0  0999 V2000
  -12.3978   -0.3508   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3931   -0.8115    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4934    0.3282    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3002   -0.3702    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3694   -0.7812    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202   -1.2620   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4590   -1.8649    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.7747    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.3078    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -1.6171   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.4457   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.9700    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -2.0050   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.9078   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.8203   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.9190   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    0.1204   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.3462   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.1294   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    1.3448   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    1.3857   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    2.0659    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.3790    1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    0.1680   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613    0.3126   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609    0.1518   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419   -0.9371   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -1.1332    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -2.4066    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9514   -0.0044    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -0.2160    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    1.3353    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    1.6901    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    1.3843   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3748    1.4277   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.0851   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -1.8708   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.8032   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.1828   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4570   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.2598    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.4057   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.3087   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.0255    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    1.2442    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.8884    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    0.6841    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    1.9942   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894    0.2004    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    0.4250    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    0.4845   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1618   -0.7430   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3849   -0.8230    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5822    0.7429   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8629   -1.2369    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0184    0.9890    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1918    0.8907    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655    0.3179    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6289   -1.2979    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -2.0879   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9559   -2.2906   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1853   -2.6427    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -1.5870    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163   -1.7424   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.5780    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.3146   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -1.5290    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.0537   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.0109   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.8214   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -1.9204   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.9335   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.2238    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -0.2090    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.1598   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    2.2491    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    3.0785    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.3020    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871   -0.0360    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.0629    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -1.1796    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788   -2.2836    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.2800    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056   -2.4909   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.0761   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6474    0.3759    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    2.1010    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    0.8786    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278    2.2929   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271    0.7390   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.7222    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.4739   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -1.7529   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.7597   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    1.9383   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    2.1068   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.2840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.7934    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.0103   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.2848   -2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    2.3696   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.4406    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.0631    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.5678    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.0042    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    1.7137    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    2.8153    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    2.4080   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    1.9827   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.5633    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0129    1.3712    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.3575   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    1.3961   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198    0.5524   -1.5954 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g2-Solamarine	Generator
Γ2-solamarine	Generator
g-Solamarine	HMDB
Khasianine	HMDB
L-Rhamnopyranosyl-14-D-glucopyranose solasodine	HMDB

Chemical Formula

C₃₉H₆₃NO₁₁

Average Molecular Weight

721.9176

Monoisotopic Molecular Weight

721.440111863

IUPAC Name

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}-6-methyloxane-3,4,5-triol

Traditional Name

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}-6-methyloxane-3,4,5-triol

CAS Registry Number

11034-34-7

SMILES

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

InChI Identifier

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

InChI Key

KRQDMAXNTWLTDZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	243 - 248 °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	0.066 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.23 m³·mol⁻¹	ChemAxon
Polarizability	81.54 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	262.397	31661259
DarkChem	[M-H]-	246.757	31661259
DeepCCS	[M-2H]-	292.982	30932474
DeepCCS	[M+Na]+	267.555	30932474
AllCCS	[M+H]+	262.2	32859911
AllCCS	[M+H-H2O]+	262.0	32859911
AllCCS	[M+NH4]+	262.4	32859911
AllCCS	[M+Na]+	262.4	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	238.6	32859911
AllCCS	[M+HCOO]-	244.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma2-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	3694.6	Standard polar	33892256
gamma2-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	4778.5	Standard non polar	33892256
gamma2-Solamarine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1	5528.5	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 - gamma2-Solamarine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma2-Solamarine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 10V, Positive-QTOF	splash10-08i1-0107791600-2703b7bc824a714f2a40	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 20V, Positive-QTOF	splash10-03dj-0225950000-e317798387be7467e9d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 40V, Positive-QTOF	splash10-03di-1639710000-b45dfc668c51737e6265	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 10V, Negative-QTOF	splash10-0229-2324651900-c8d597301df11cb272c5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 20V, Negative-QTOF	splash10-03di-2403940100-d9e66dccf3aaba3717b8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 40V, Negative-QTOF	splash10-03di-2403910000-5a0f0313ae1b4375d194	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 10V, Positive-QTOF	splash10-00fr-0700030900-8f28a4f7caf7d04181f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 20V, Positive-QTOF	splash10-002b-2904240200-6607d0f9909f1086d473	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 40V, Positive-QTOF	splash10-0a6s-7912610000-c0f62bd71540b195aae1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 10V, Negative-QTOF	splash10-00di-0000010900-7888f2e6342c6cc1f1a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 20V, Negative-QTOF	splash10-022a-5900133600-bb815f46be5199a7bb58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma2-Solamarine 40V, Negative-QTOF	splash10-01ox-9301430000-033525937bc07296c248	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

FDB000441

KNApSAcK ID

Not Available

Chemspider ID

2720519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3479482

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 gamma2-Solamarine (HMDB0029371)

MOL for HMDB0029371 (gamma2-Solamarine)

3D MOL for HMDB0029371 (gamma2-Solamarine)

3D SDF for HMDB0029371 (gamma2-Solamarine)

3D-SDF for HMDB0029371 (gamma2-Solamarine)

PDB for HMDB0029371 (gamma2-Solamarine)

3D PDB for HMDB0029371 (gamma2-Solamarine)

SMILES for HMDB0029371 (gamma2-Solamarine)

INCHI for HMDB0029371 (gamma2-Solamarine)

Structure for HMDB0029371 (gamma2-Solamarine)

3D Structure for HMDB0029371 (gamma2-Solamarine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra