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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:01:46 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041354

Secondary Accession Numbers

HMDB41354

Metabolite Identification

Common Name

Smilanippin A

Description

Smilanippin A 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. Smilanippin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209482D          

 51 58  0  0  0  0            999 V2000
   -0.2420   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 47  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0041354
     RDKit          3D
Smilanippin A
115122  0  0  0  0  0  0  0  0999 V2000
   10.4985   -3.5989   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -2.5001   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -2.8834    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -1.6515    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589   -1.2166   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -2.1087   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013   -2.1657   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -1.3575   -0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -0.6015   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.2102   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.2438   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    1.8474   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    1.2693   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.0756   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    2.4149    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    2.3369    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    0.9351    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.7604    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.5101    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.7800    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.9414   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -2.1090   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199   -2.2003   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718   -1.4061   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229   -0.9864    0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -1.6590    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3405   -1.1014    2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3643   -1.3607    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1515   -2.4967    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9603   -1.1308   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265    0.2008   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -1.9829   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0309   -3.2793   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.2484   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.0323   -2.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    1.5207   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204    1.9530   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    1.4149    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.6452    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1329    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.1526    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.5506    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    2.1783    2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.7911    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.8831    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.1096    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.4531   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    2.9508   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.7011   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    0.2255   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721    1.0200    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -3.4778   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3760   -3.4443   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -4.6028   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -1.6141   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -2.9963    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -3.7676    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.0020    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899   -0.9137    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656   -1.3054   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -3.0354   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -1.0787   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.8249   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.3916   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.7464   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.9287   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.1957   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    1.4942   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.6360   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    3.0577   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    3.4724    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.9397    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    2.9319    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.8394    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.4893    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.3483   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.0466   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -2.0299   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355   -0.4609   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934   -2.7403    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3536   -1.3462    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -1.6395    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    0.0054    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9421   -0.5211    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9685   -2.4340   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8006   -1.3587   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2905    0.8216   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -1.9630   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7221   -3.6674   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.5116   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    0.8102   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    2.3656   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    2.5025   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096    0.9155    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.7403    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4625    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.0602    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5970    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.1948    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.2643    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    1.6723    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.9367    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.8228    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1872    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.1619    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    1.9216    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    0.1803    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.1768   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    3.5742   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    3.2633   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.2008   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    0.1798   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209482D          

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M  END
> <DATABASE_ID>
HMDB0041354

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)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)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3

> <INCHI_KEY>
HXATWZQZOVMWCQ-UHFFFAOYSA-N

> <FORMULA>
C39H64O12

> <MOLECULAR_WEIGHT>
724.9183

> <EXACT_MASS>
724.439777512

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
82.28308575384204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.838123610666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444325734881833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917422445846821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
182.69880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041354
     RDKit          3D
Smilanippin A
115122  0  0  0  0  0  0  0  0999 V2000
   10.4985   -3.5989   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9663    1.4531   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8707   -3.0354   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -1.0787   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1001    3.0577   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3536   -1.3462    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -1.6395    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    0.0054    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2905    0.8216   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -1.9630   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8041    0.8102   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    2.3656   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    2.5025   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096    0.9155    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.7403    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4625    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.0602    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5970    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.1948    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.2643    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    1.6723    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.9367    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.8228    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1872    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.1619    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    1.9216    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    0.1803    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.1768   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    3.5742   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8806    1.2008   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9975    0.5437    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    2.0092   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    1.1117    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.452  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.452  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.786  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.119  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.119  -4.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.786  -5.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.452  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.883  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.215  -4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.215  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.550  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.015  -2.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.919  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.015   0.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.919   1.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.444   2.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.883  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.883  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.215   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.550  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.711   1.145   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.384  -0.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.384   0.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.791   0.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.036   1.140   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.877   2.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.122   3.576   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.453  -5.005   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.785  -4.235   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.785  -2.695   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.120  -1.925   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.120  -0.385   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.455   0.385   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.455   1.925   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.120   2.695   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.120  -6.545   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.120  -5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.455  -4.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.787  -5.005   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.455  -2.695   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.787  -1.925   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.785   5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.120   4.235   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.455   5.005   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.455   6.545   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.122   1.925   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.787   2.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.787   4.235   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.122   5.005   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.470   3.296   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.223   2.392   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   51                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   43                                                       
CONECT   36   37                                                            
CONECT   37   29   36   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   31   38   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   35   42   44                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   34   46   48                                                  
CONECT   48   44   47   49                                                  
CONECT   49   48                                                            
CONECT   50   26   51                                                       
CONECT   51   23   50                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0041354
HETATM    1  C1  UNL     1      10.498  -3.599  -0.746  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.497  -2.500  -0.499  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.490  -2.883   0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.598  -1.652   0.740  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.959  -1.217  -0.529  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.355  -2.109  -1.533  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.701  -2.166  -1.741  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.547  -1.357  -0.486  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.094  -0.602  -1.562  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.657  -0.210  -1.468  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.656   1.244  -1.235  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.481   1.847  -0.594  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.233   1.269  -1.247  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.074   2.076  -0.769  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.111   2.415   0.682  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.268   2.337   1.252  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.768   0.935   1.443  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.833   0.760   0.571  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.048   0.510   1.166  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.421  -0.780   0.786  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.499  -0.941  -0.591  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.315  -2.109  -1.038  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.520  -2.200  -0.529  1.00  0.00           O  
HETATM   24  C19 UNL     1      -7.572  -1.406  -0.572  1.00  0.00           C  
HETATM   25  O6  UNL     1      -8.023  -0.986   0.664  1.00  0.00           O  
HETATM   26  C20 UNL     1      -9.089  -1.659   1.174  1.00  0.00           C  
HETATM   27  C21 UNL     1      -9.341  -1.101   2.582  1.00  0.00           C  
HETATM   28  C22 UNL     1     -10.364  -1.361   0.388  1.00  0.00           C  
HETATM   29  O7  UNL     1     -11.151  -2.497   0.418  1.00  0.00           O  
HETATM   30  C23 UNL     1      -9.960  -1.131  -1.076  1.00  0.00           C  
HETATM   31  O8  UNL     1      -9.626   0.201  -1.236  1.00  0.00           O  
HETATM   32  C24 UNL     1      -8.746  -1.983  -1.358  1.00  0.00           C  
HETATM   33  O9  UNL     1      -9.031  -3.279  -0.948  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.556   0.248  -1.441  1.00  0.00           C  
HETATM   35  O10 UNL     1      -5.273   0.032  -2.612  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.046   1.521  -0.807  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.220   1.953  -1.405  1.00  0.00           O  
HETATM   38  C27 UNL     1      -5.155   1.415   0.683  1.00  0.00           C  
HETATM   39  O12 UNL     1      -5.161   2.645   1.319  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.769  -0.133   1.158  1.00  0.00           C  
HETATM   41  C29 UNL     1       0.636   0.153   1.619  1.00  0.00           C  
HETATM   42  C30 UNL     1       1.087   1.551   1.478  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.075   2.178   2.885  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.439   1.791   0.904  1.00  0.00           C  
HETATM   45  C33 UNL     1       3.473   0.883   1.504  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.855   1.110   0.961  1.00  0.00           C  
HETATM   47  C35 UNL     1       4.966   1.453  -0.456  1.00  0.00           C  
HETATM   48  C36 UNL     1       5.268   2.951  -0.635  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.873   0.701  -1.316  1.00  0.00           C  
HETATM   50  C38 UNL     1       7.175   0.225  -0.905  1.00  0.00           C  
HETATM   51  C39 UNL     1       7.972   1.020   0.057  1.00  0.00           C  
HETATM   52  H1  UNL     1      10.866  -3.478  -1.794  1.00  0.00           H  
HETATM   53  H2  UNL     1      11.376  -3.444  -0.085  1.00  0.00           H  
HETATM   54  H3  UNL     1      10.119  -4.603  -0.548  1.00  0.00           H  
HETATM   55  H4  UNL     1      10.055  -1.614  -0.112  1.00  0.00           H  
HETATM   56  H5  UNL     1       9.033  -2.996   1.534  1.00  0.00           H  
HETATM   57  H6  UNL     1       7.904  -3.768   0.293  1.00  0.00           H  
HETATM   58  H7  UNL     1       6.772  -2.002   1.425  1.00  0.00           H  
HETATM   59  H8  UNL     1       8.190  -0.914   1.275  1.00  0.00           H  
HETATM   60  H9  UNL     1       9.166  -1.305  -2.215  1.00  0.00           H  
HETATM   61  H10 UNL     1       8.871  -3.035  -2.443  1.00  0.00           H  
HETATM   62  H11 UNL     1       5.384  -1.079  -2.502  1.00  0.00           H  
HETATM   63  H12 UNL     1       3.060  -0.825  -0.788  1.00  0.00           H  
HETATM   64  H13 UNL     1       3.211  -0.392  -2.492  1.00  0.00           H  
HETATM   65  H14 UNL     1       3.863   1.746  -2.228  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.447   2.929  -0.941  1.00  0.00           H  
HETATM   67  H16 UNL     1       1.149   0.196  -1.173  1.00  0.00           H  
HETATM   68  H17 UNL     1       1.358   1.494  -2.348  1.00  0.00           H  
HETATM   69  H18 UNL     1      -0.918   1.636  -1.076  1.00  0.00           H  
HETATM   70  H19 UNL     1       0.100   3.058  -1.330  1.00  0.00           H  
HETATM   71  H20 UNL     1       0.472   3.472   0.851  1.00  0.00           H  
HETATM   72  H21 UNL     1      -1.925   2.940   0.556  1.00  0.00           H  
HETATM   73  H22 UNL     1      -1.297   2.932   2.208  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.068   0.839   2.507  1.00  0.00           H  
HETATM   75  H24 UNL     1      -3.989   0.489   2.275  1.00  0.00           H  
HETATM   76  H25 UNL     1      -3.388  -1.348  -0.807  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.687  -3.047  -0.887  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.299  -2.030  -2.187  1.00  0.00           H  
HETATM   79  H28 UNL     1      -7.336  -0.461  -1.153  1.00  0.00           H  
HETATM   80  H29 UNL     1      -8.993  -2.740   1.299  1.00  0.00           H  
HETATM   81  H30 UNL     1     -10.354  -1.346   2.905  1.00  0.00           H  
HETATM   82  H31 UNL     1      -8.609  -1.640   3.236  1.00  0.00           H  
HETATM   83  H32 UNL     1      -9.155   0.005   2.593  1.00  0.00           H  
HETATM   84  H33 UNL     1     -10.942  -0.521   0.800  1.00  0.00           H  
HETATM   85  H34 UNL     1     -11.969  -2.434  -0.113  1.00  0.00           H  
HETATM   86  H35 UNL     1     -10.801  -1.359  -1.758  1.00  0.00           H  
HETATM   87  H36 UNL     1     -10.291   0.822  -0.852  1.00  0.00           H  
HETATM   88  H37 UNL     1      -8.518  -1.963  -2.446  1.00  0.00           H  
HETATM   89  H38 UNL     1      -9.722  -3.667  -1.510  1.00  0.00           H  
HETATM   90  H39 UNL     1      -3.503   0.512  -1.870  1.00  0.00           H  
HETATM   91  H40 UNL     1      -5.804   0.810  -2.901  1.00  0.00           H  
HETATM   92  H41 UNL     1      -4.316   2.366  -0.996  1.00  0.00           H  
HETATM   93  H42 UNL     1      -6.757   2.502  -0.771  1.00  0.00           H  
HETATM   94  H43 UNL     1      -6.110   0.916   0.925  1.00  0.00           H  
HETATM   95  H44 UNL     1      -4.498   2.740   2.027  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.786  -0.462   0.078  1.00  0.00           H  
HETATM   97  H46 UNL     1      -1.129  -1.060   1.699  1.00  0.00           H  
HETATM   98  H47 UNL     1       1.276  -0.597   1.082  1.00  0.00           H  
HETATM   99  H48 UNL     1       0.692  -0.195   2.695  1.00  0.00           H  
HETATM  100  H49 UNL     1       1.217   3.264   2.812  1.00  0.00           H  
HETATM  101  H50 UNL     1       1.802   1.672   3.554  1.00  0.00           H  
HETATM  102  H51 UNL     1       0.070   1.937   3.343  1.00  0.00           H  
HETATM  103  H52 UNL     1       2.741   2.823   1.273  1.00  0.00           H  
HETATM  104  H53 UNL     1       3.214  -0.187   1.514  1.00  0.00           H  
HETATM  105  H54 UNL     1       3.526   1.162   2.601  1.00  0.00           H  
HETATM  106  H55 UNL     1       5.367   1.922   1.561  1.00  0.00           H  
HETATM  107  H56 UNL     1       5.421   0.180   1.265  1.00  0.00           H  
HETATM  108  H57 UNL     1       5.309   3.177  -1.738  1.00  0.00           H  
HETATM  109  H58 UNL     1       4.436   3.574  -0.249  1.00  0.00           H  
HETATM  110  H59 UNL     1       6.174   3.263  -0.103  1.00  0.00           H  
HETATM  111  H60 UNL     1       5.881   1.201  -2.330  1.00  0.00           H  
HETATM  112  H61 UNL     1       7.823   0.180  -1.841  1.00  0.00           H  
HETATM  113  H62 UNL     1       8.997   0.544   0.108  1.00  0.00           H  
HETATM  114  H63 UNL     1       8.188   2.009  -0.444  1.00  0.00           H  
HETATM  115  H64 UNL     1       7.615   1.112   1.070  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
CONECT    7   60   61
CONECT    8    9
CONECT    9   10   49   62
CONECT   10   11   63   64
CONECT   11   12   47   65
CONECT   12   13   44   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   42   71
CONECT   16   17   72   73
CONECT   17   18   40   74
CONECT   18   19
CONECT   19   20   38   75
CONECT   20   21
CONECT   21   22   34   76
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   32   79
CONECT   25   26
CONECT   26   27   28   80
CONECT   27   81   82   83
CONECT   28   29   30   84
CONECT   29   85
CONECT   30   31   32   86
CONECT   31   87
CONECT   32   33   88
CONECT   33   89
CONECT   34   35   36   90
CONECT   35   91
CONECT   36   37   38   92
CONECT   37   93
CONECT   38   39   94
CONECT   39   95
CONECT   40   41   96   97
CONECT   41   42   98   99
CONECT   42   43   44
CONECT   43  100  101  102
CONECT   44   45  103
CONECT   45   46  104  105
CONECT   46   47  106  107
CONECT   47   48   49
CONECT   48  108  109  110
CONECT   49   50  111
CONECT   50   51  112
CONECT   51  113  114  115
END

HMDB0041354
     RDKit          3D
Smilanippin A
115122  0  0  0  0  0  0  0  0999 V2000
   10.4985   -3.5989   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -2.5001   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -2.8834    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -1.6515    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589   -1.2166   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -2.1087   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013   -2.1657   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -1.3575   -0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -0.6015   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.2102   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.2438   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    1.8474   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    1.2693   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.0756   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    2.4149    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    2.3369    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    0.9351    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.7604    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.5101    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.7800    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.9414   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -2.1090   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199   -2.2003   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718   -1.4061   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229   -0.9864    0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -1.6590    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3405   -1.1014    2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3643   -1.3607    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1515   -2.4967    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9603   -1.1308   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265    0.2008   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -1.9829   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0309   -3.2793   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.2484   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.0323   -2.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    1.5207   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204    1.9530   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    1.4149    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.6452    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1329    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.1526    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.5506    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    2.1783    2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.7911    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.8831    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.1096    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.4531   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    2.9508   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.7011   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    0.2255   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721    1.0200    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -3.4778   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3760   -3.4443   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -4.6028   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -1.6141   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -2.9963    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -3.7676    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.0020    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899   -0.9137    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656   -1.3054   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -3.0354   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -1.0787   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.8249   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.3916   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.7464   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.9287   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.1957   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    1.4942   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.6360   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    3.0577   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    3.4724    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.9397    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    2.9319    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.8394    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.4893    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.3483   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.0466   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -2.0299   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355   -0.4609   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934   -2.7403    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3536   -1.3462    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -1.6395    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    0.0054    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9421   -0.5211    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9685   -2.4340   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8006   -1.3587   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2905    0.8216   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -1.9630   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7221   -3.6674   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.5116   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    0.8102   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    2.3656   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    2.5025   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096    0.9155    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.7403    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4625    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -1.0602    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5970    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.1948    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.2643    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    1.6723    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.9367    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.8228    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1872    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.1619    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    1.9216    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    0.1803    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.1768   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    3.5742   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    3.2633   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.2008   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    0.1798   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    0.5437    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    2.0092   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    1.1117    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 51115  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₂

Average Molecular Weight

724.9183

Monoisotopic Molecular Weight

724.439777512

IUPAC Name

2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

166736-13-6

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)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)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3

InChI Key

HXATWZQZOVMWCQ-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

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041354)

Biofluid or Excreta

Urine (HMDB: HMDB0041354)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041354)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041354)

Source

Endogenous

Endogenous (HMDB: HMDB0041354)

Plant

Plant (HMDB: HMDB0041354)

Animal

Animal (HMDB: HMDB0041354)

Exogenous

Food

Food (HMDB: HMDB0041354)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041354)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041354)

Cellular process

Cell signaling (HMDB: HMDB0041354)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041354)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041354)

Nutrient

Nutrient (HMDB: HMDB0041354)

Molecular messenger

Signaling molecule (HMDB: HMDB0041354)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041354)

Emulsifier (HMDB: HMDB0041354)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.031 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.7 m³·mol⁻¹	ChemAxon
Polarizability	82.28 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]+	258.327	31661259
DarkChem	[M-H]-	245.442	31661259
DeepCCS	[M-2H]-	294.385	30932474
DeepCCS	[M+Na]+	269.03	30932474
AllCCS	[M+H]+	261.3	32859911
AllCCS	[M+H-H2O]+	261.1	32859911
AllCCS	[M+NH4]+	261.4	32859911
AllCCS	[M+Na]+	261.5	32859911
AllCCS	[M-H]-	231.2	32859911
AllCCS	[M+Na-2H]-	236.4	32859911
AllCCS	[M+HCOO]-	242.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Smilanippin A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1	3620.2	Standard polar	33892256
Smilanippin A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1	4791.6	Standard non polar	33892256
Smilanippin A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1	5547.8	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 - Smilanippin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilanippin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 10V, Positive-QTOF	splash10-0691-5117832900-57fd04c5cf09cf77734d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 20V, Positive-QTOF	splash10-014j-4367930000-6019c39d653592f6b29b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 40V, Positive-QTOF	splash10-014i-9216200000-e5466e916ba2841665f7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 10V, Negative-QTOF	splash10-01b9-9422421700-a7501e35bfac9c40768a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 20V, Negative-QTOF	splash10-014j-5908810300-d5d9216b219868567ef5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 40V, Negative-QTOF	splash10-014i-9307400000-8c334e845ba1d4e82acd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 10V, Negative-QTOF	splash10-00di-0000000900-d7841a6213f8255327bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 20V, Negative-QTOF	splash10-00xr-6310228900-30f6c931799b7aa33953	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 40V, Negative-QTOF	splash10-066u-9210121000-51f3ad8d6491e45a9740	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 10V, Positive-QTOF	splash10-004i-0000040900-4dd00633399c079ed25d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 20V, Positive-QTOF	splash10-00os-0358981500-0339edbcd481bb07c882	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilanippin A 40V, Positive-QTOF	splash10-052g-7542940000-8a985b5d2ac1bdd46ffd	2021-09-23	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

FDB021277

KNApSAcK ID

Not Available

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

131753117

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 Smilanippin A (HMDB0041354)

MOL for HMDB0041354 (Smilanippin A)

3D MOL for HMDB0041354 (Smilanippin A)

3D SDF for HMDB0041354 (Smilanippin A)

3D-SDF for HMDB0041354 (Smilanippin A)

PDB for HMDB0041354 (Smilanippin A)

3D PDB for HMDB0041354 (Smilanippin A)

SMILES for HMDB0041354 (Smilanippin A)

INCHI for HMDB0041354 (Smilanippin A)

Structure for HMDB0041354 (Smilanippin A)

3D Structure for HMDB0041354 (Smilanippin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra