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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:58 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030132

Secondary Accession Numbers

HMDB30132

Metabolite Identification

Common Name

Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]

Description

Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 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. Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 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 05061305012D          

 52 59  0  0  0  0            999 V2000
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.3928    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
   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
    3.6277   -1.7905    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
   11.8754   -4.1013    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
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -2.1772    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
   16.1595   -1.4880    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
   15.7892   -0.7507    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
   14.9656   -0.7028    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
   14.5123   -1.3921    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
    3.3365   -1.0186    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
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    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
   16.2425   -0.0614    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
   14.5953    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8826   -2.1293    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
   13.6887   -1.3441    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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  3  1  0  0  0  0
 36 12  1  0  0  0  0
 36 17  1  0  0  0  0
 37  4  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  5  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 18  1  0  0  0  0
 40 16  1  0  0  0  0
 41 28  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 36  1  0  0  0  0
 47 17  1  0  0  0  0
 47 39  1  0  0  0  0
 48 19  1  0  0  0  0
 48 34  1  0  0  0  0
 49 21  1  0  0  0  0
 49 35  1  0  0  0  0
 50 26  1  0  0  0  0
 50 35  1  0  0  0  0
 51 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END

HMDB0030132
     RDKit          3D
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]
114121  0  0  0  0  0  0  0  0999 V2000
  -10.6062   -0.6766    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2681   -1.3833    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -0.6068    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.8477    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -0.0229    0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.8852    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.8832   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.0208   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.4974   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.2083    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.7000    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.8580    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.2354   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.1772   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.1585   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.2865   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.0832   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.8316    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    0.3330    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.5701    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -0.1272    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -1.6002    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3179   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.2642   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    0.0273   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -1.1070   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -0.6331    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666    0.3037   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    0.2918    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -1.1019    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   -1.3250   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120   -1.2835    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5530   -2.0502    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874   -1.7338    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    0.0180    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    1.2052    2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    0.5402    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.0222   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.6352   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.7292   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2923    1.2753   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    2.3044   -3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381    2.2549   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    3.5904   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    2.2589    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.2431    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -2.2920    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -2.3972    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -3.0015    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -4.0720    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632   -2.0532    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -1.1635   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -1.3316    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1082   -0.6513    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910    0.3068    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3927   -2.2148    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525   -0.5396    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.7674    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.9016   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.5972   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.8529    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.7292    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.6820    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.0023    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    2.1465   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.8246   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    2.8520    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.8892   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -1.9361   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.7976    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    0.6094   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.8842    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.9991    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.6885    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2452    2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    1.6662    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.0011    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -2.1833   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.8974    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.4383   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.3214   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.3380   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    0.8139   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.3620   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    0.0163   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    0.8587    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882    0.8573   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -1.8890   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146   -1.8011   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   -0.3332   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697   -0.4124    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -3.0764    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.9470   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -0.6568    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    0.8912    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.0734    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    1.5039    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.6274    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0445   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.5978   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885    2.5221   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    0.8784   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272    0.4349   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    2.2844   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.7352   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    4.1477   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099    2.3883    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.8956    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047   -2.8526    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -1.9267   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1741   -3.8451    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -2.6350    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6047   -0.4285   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 52114  1  0
M  END


  Mrv0541 05061305012D          

 52 59  0  0  0  0            999 V2000
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.3928    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
   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
    3.6277   -1.7905    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
   11.8754   -4.1013    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
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    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
   16.1595   -1.4880    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
   15.7892   -0.7507    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
   14.9656   -0.7028    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
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    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    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
   16.2425   -0.0614    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
   14.5953    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8826   -2.1293    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
   13.6887   -1.3441    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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  2  0  0  0  0
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 21  8  1  0  0  0  0
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 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
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 27 25  1  0  0  0  0
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 35 33  1  0  0  0  0
 36  3  1  0  0  0  0
 36 12  1  0  0  0  0
 36 17  1  0  0  0  0
 37  4  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  5  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 18  1  0  0  0  0
 40 16  1  0  0  0  0
 41 28  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 36  1  0  0  0  0
 47 17  1  0  0  0  0
 47 39  1  0  0  0  0
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 48 34  1  0  0  0  0
 49 21  1  0  0  0  0
 49 35  1  0  0  0  0
 50 26  1  0  0  0  0
 50 35  1  0  0  0  0
 51 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030132

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-18-27-25(52-39(18)13-12-36(3,46)17-47-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3

> <INCHI_KEY>
PLYWNQLDOZOLOC-UHFFFAOYSA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.9018

> <EXACT_MASS>
738.41904207

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
81.6730404849686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.273244364333332

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.711043432309229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09734963888393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837682076725

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
185.07690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030132
     RDKit          3D
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]
114121  0  0  0  0  0  0  0  0999 V2000
  -10.6062   -0.6766    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2681   -1.3833    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -0.6068    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.8477    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -0.0229    0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.8852    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.8832   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.0208   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.4974   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.2083    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.7000    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.8580    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.2354   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.1772   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.1585   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.2865   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.0832   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.8316    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    0.3330    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.5701    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -0.1272    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -1.6002    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3179   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.2642   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    0.0273   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -1.1070   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -0.6331    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666    0.3037   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    0.2918    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -1.1019    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   -1.3250   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120   -1.2835    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5530   -2.0502    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874   -1.7338    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    0.0180    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    1.2052    2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    0.5402    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.0222   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.6352   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.7292   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2923    1.2753   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    2.3044   -3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381    2.2549   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    3.5904   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    2.2589    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.2431    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -2.2920    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -2.3972    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -3.0015    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -4.0720    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632   -2.0532    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -1.1635   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -1.3316    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1082   -0.6513    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910    0.3068    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3927   -2.2148    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525   -0.5396    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.7674    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.9016   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.5972   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.8529    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.7292    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.6820    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2431   -2.1833   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.8974    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7678   -1.3214   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3256    0.8587    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882    0.8573   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -1.8890   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146   -1.8011   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   -0.3332   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9347   -3.0764    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.9470   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6878    2.0734    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    1.5039    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.6274    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0445   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.5978   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885    2.5221   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    0.8784   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272    0.4349   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    2.2844   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.7352   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2099    2.3883    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.8956    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047   -2.8526    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -1.9267   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.3982   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1741   -3.8451    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -2.6350    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6047   -0.4285   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.009  -5.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.224  -0.733   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      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.772  -3.342   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      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.318  -4.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.164  -2.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.473  -1.401   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      27.936  -1.312   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      27.090  -2.599   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.228  -1.901   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  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      31.702  -2.867   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.319  -0.115   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      27.245   0.064   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.904  -2.687   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      27.781  -3.975   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8   10   21                                                       
CONECT    9   11   23                                                       
CONECT   10    8   37                                                       
CONECT   11    9   38                                                       
CONECT   12   13   36                                                       
CONECT   13   12   39                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   26   40                                                       
CONECT   17   36   47                                                       
CONECT   18    1   27   39                                                  
CONECT   19    2   28   48                                                  
CONECT   20    6   14   37                                                  
CONECT   21    8   14   49                                                  
CONECT   22    7   23   24                                                  
CONECT   23    9   22   37                                                  
CONECT   24   15   22   38                                                  
CONECT   25   15   27   52                                                  
CONECT   26   16   29   50                                                  
CONECT   27   18   25   38                                                  
CONECT   28   19   30   41                                                  
CONECT   29   26   31   42                                                  
CONECT   30   28   32   43                                                  
CONECT   31   29   33   44                                                  
CONECT   32   30   34   45                                                  
CONECT   33   31   35   51                                                  
CONECT   34   32   48   51                                                  
CONECT   35   33   49   50                                                  
CONECT   36    3   12   17   46                                             
CONECT   37    4   10   20   23                                             
CONECT   38    5   11   24   27                                             
CONECT   39   13   18   47   52                                             
CONECT   40   16                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   36                                                            
CONECT   47   17   39                                                       
CONECT   48   19   34                                                       
CONECT   49   21   35                                                       
CONECT   50   26   35                                                       
CONECT   51   33   34                                                       
CONECT   52   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

COMPND    HMDB0030132
HETATM    1  C1  UNL     1     -10.606  -0.677   1.495  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.268  -1.383   1.545  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.237  -0.607   1.961  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.021  -0.848   1.339  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.820  -0.023   0.237  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.768   0.885   0.462  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.772   0.883  -0.683  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.792  -0.021  -0.441  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.522   0.497  -0.277  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.927   0.208   1.071  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.533   0.700   1.265  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.267   0.858   0.000  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.098   2.235  -0.577  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.235  -0.177  -0.945  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.532  -1.159  -1.358  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.959  -1.287  -0.897  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.495   0.083  -0.836  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.717   0.832   0.261  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.160   0.333   1.596  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.643   0.570   1.769  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.467  -0.127   0.727  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.540  -1.600   0.882  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.900   0.318  -0.621  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.895  -0.264  -1.553  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.211   0.027  -0.836  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.922  -1.107  -0.541  1.00  0.00           O  
HETATM   27  C23 UNL     1       7.845  -0.633   0.422  1.00  0.00           C  
HETATM   28  C24 UNL     1       8.767   0.304  -0.265  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.184   0.292   0.242  1.00  0.00           C  
HETATM   30  C26 UNL     1      10.712  -1.102   0.378  1.00  0.00           C  
HETATM   31  C27 UNL     1      11.828  -1.325  -0.604  1.00  0.00           C  
HETATM   32  O5  UNL     1      11.212  -1.283   1.666  1.00  0.00           O  
HETATM   33  C28 UNL     1       9.553  -2.050   0.086  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.487  -1.734   0.927  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.905   0.018   1.409  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.568   1.205   2.122  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.830   0.540   0.554  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.668  -0.022  -1.391  1.00  0.00           C  
HETATM   39  O7  UNL     1      -5.525   0.635  -1.827  1.00  0.00           O  
HETATM   40  C33 UNL     1      -6.323   1.729  -2.120  1.00  0.00           C  
HETATM   41  C34 UNL     1      -7.292   1.275  -3.217  1.00  0.00           C  
HETATM   42  O8  UNL     1      -8.142   2.304  -3.586  1.00  0.00           O  
HETATM   43  C35 UNL     1      -7.138   2.255  -0.996  1.00  0.00           C  
HETATM   44  O9  UNL     1      -7.477   3.590  -1.306  1.00  0.00           O  
HETATM   45  C36 UNL     1      -6.461   2.259   0.348  1.00  0.00           C  
HETATM   46  O10 UNL     1      -5.505   3.243   0.485  1.00  0.00           O  
HETATM   47  C37 UNL     1      -6.783  -2.292   1.038  1.00  0.00           C  
HETATM   48  O11 UNL     1      -5.651  -2.397   0.207  1.00  0.00           O  
HETATM   49  C38 UNL     1      -7.898  -3.002   0.354  1.00  0.00           C  
HETATM   50  O12 UNL     1      -8.314  -4.072   1.122  1.00  0.00           O  
HETATM   51  C39 UNL     1      -9.063  -2.053   0.217  1.00  0.00           C  
HETATM   52  O13 UNL     1      -8.940  -1.163  -0.822  1.00  0.00           O  
HETATM   53  H1  UNL     1     -11.281  -1.332   0.870  1.00  0.00           H  
HETATM   54  H2  UNL     1     -11.108  -0.651   2.496  1.00  0.00           H  
HETATM   55  H3  UNL     1     -10.491   0.307   1.038  1.00  0.00           H  
HETATM   56  H4  UNL     1      -9.393  -2.215   2.300  1.00  0.00           H  
HETATM   57  H5  UNL     1      -6.252  -0.540   2.098  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.308   0.767   1.451  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.321   1.902  -0.696  1.00  0.00           H  
HETATM   60  H8  UNL     1      -2.608   1.597  -0.392  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.962  -0.853   1.349  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.590   0.729   1.822  1.00  0.00           H  
HETATM   63  H11 UNL     1      -0.558   1.682   1.783  1.00  0.00           H  
HETATM   64  H12 UNL     1      -0.004   0.002   1.939  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.593   2.146  -1.561  1.00  0.00           H  
HETATM   66  H14 UNL     1       0.843   2.825  -0.789  1.00  0.00           H  
HETATM   67  H15 UNL     1      -0.646   2.852   0.156  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.129  -1.889  -2.044  1.00  0.00           H  
HETATM   69  H17 UNL     1       2.484  -1.936  -1.629  1.00  0.00           H  
HETATM   70  H18 UNL     1       1.880  -1.798   0.098  1.00  0.00           H  
HETATM   71  H19 UNL     1       2.190   0.609  -1.777  1.00  0.00           H  
HETATM   72  H20 UNL     1       2.124   1.884   0.182  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.682   0.999   2.373  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.889  -0.689   1.849  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.900   0.245   2.794  1.00  0.00           H  
HETATM   76  H24 UNL     1       3.805   1.666   1.671  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.557  -2.001   1.131  1.00  0.00           H  
HETATM   78  H26 UNL     1       4.243  -2.183  -0.025  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.913  -1.897   1.775  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.071   1.438  -0.628  1.00  0.00           H  
HETATM   81  H29 UNL     1       4.768  -1.321  -1.795  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.912   0.338  -2.487  1.00  0.00           H  
HETATM   83  H31 UNL     1       6.784   0.814  -1.331  1.00  0.00           H  
HETATM   84  H32 UNL     1       8.439   1.362  -0.278  1.00  0.00           H  
HETATM   85  H33 UNL     1       8.833   0.016  -1.357  1.00  0.00           H  
HETATM   86  H34 UNL     1      10.326   0.859   1.180  1.00  0.00           H  
HETATM   87  H35 UNL     1      10.788   0.857  -0.527  1.00  0.00           H  
HETATM   88  H36 UNL     1      11.500  -1.889  -1.512  1.00  0.00           H  
HETATM   89  H37 UNL     1      12.715  -1.801  -0.131  1.00  0.00           H  
HETATM   90  H38 UNL     1      12.170  -0.333  -0.963  1.00  0.00           H  
HETATM   91  H39 UNL     1      11.570  -0.412   2.026  1.00  0.00           H  
HETATM   92  H40 UNL     1       9.935  -3.076   0.251  1.00  0.00           H  
HETATM   93  H41 UNL     1       9.307  -1.947  -0.982  1.00  0.00           H  
HETATM   94  H42 UNL     1       6.602  -0.657   2.232  1.00  0.00           H  
HETATM   95  H43 UNL     1       8.457   0.891   2.682  1.00  0.00           H  
HETATM   96  H44 UNL     1       7.688   2.073   1.477  1.00  0.00           H  
HETATM   97  H45 UNL     1       6.811   1.504   2.907  1.00  0.00           H  
HETATM   98  H46 UNL     1       5.687   1.627   0.573  1.00  0.00           H  
HETATM   99  H47 UNL     1      -2.050  -1.045  -1.664  1.00  0.00           H  
HETATM  100  H48 UNL     1      -1.733   0.598  -2.288  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.688   2.522  -2.561  1.00  0.00           H  
HETATM  102  H50 UNL     1      -6.714   0.878  -4.082  1.00  0.00           H  
HETATM  103  H51 UNL     1      -7.927   0.435  -2.858  1.00  0.00           H  
HETATM  104  H52 UNL     1      -8.984   2.284  -3.039  1.00  0.00           H  
HETATM  105  H53 UNL     1      -8.126   1.735  -0.884  1.00  0.00           H  
HETATM  106  H54 UNL     1      -6.768   4.148  -0.897  1.00  0.00           H  
HETATM  107  H55 UNL     1      -7.210   2.388   1.137  1.00  0.00           H  
HETATM  108  H56 UNL     1      -4.790   2.896   1.075  1.00  0.00           H  
HETATM  109  H57 UNL     1      -6.505  -2.853   1.969  1.00  0.00           H  
HETATM  110  H58 UNL     1      -5.801  -1.927  -0.657  1.00  0.00           H  
HETATM  111  H59 UNL     1      -7.621  -3.398  -0.647  1.00  0.00           H  
HETATM  112  H60 UNL     1      -8.174  -3.845   2.074  1.00  0.00           H  
HETATM  113  H61 UNL     1     -10.011  -2.635   0.015  1.00  0.00           H  
HETATM  114  H62 UNL     1      -9.605  -0.429  -0.655  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   45   58
CONECT    7    8   39   59
CONECT    8    9
CONECT    9   10   38   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   14   18
CONECT   13   65   66   67
CONECT   14   15   15   38
CONECT   15   16   68
CONECT   16   17   69   70
CONECT   17   18   23   71
CONECT   18   19   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   23   37
CONECT   22   77   78   79
CONECT   23   24   80
CONECT   24   25   81   82
CONECT   25   26   37   83
CONECT   26   27
CONECT   27   28   34   35
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   32   33
CONECT   31   88   89   90
CONECT   32   91
CONECT   33   34   92   93
CONECT   35   36   37   94
CONECT   36   95   96   97
CONECT   37   98
CONECT   38   99  100
CONECT   39   40
CONECT   40   41   43  101
CONECT   41   42  102  103
CONECT   42  104
CONECT   43   44   45  105
CONECT   44  106
CONECT   45   46  107
CONECT   46  108
CONECT   47   48   49  109
CONECT   48  110
CONECT   49   50   51  111
CONECT   50  112
CONECT   51   52  113
CONECT   52  114
END

HMDB0030132
     RDKit          3D
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]
114121  0  0  0  0  0  0  0  0999 V2000
  -10.6062   -0.6766    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2681   -1.3833    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -0.6068    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.8477    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -0.0229    0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.8852    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.8832   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.0208   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.4974   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.2083    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.7000    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.8580    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.2354   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.1772   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.1585   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.2865   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.0832   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.8316    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    0.3330    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.5701    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -0.1272    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -1.6002    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3179   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.2642   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    0.0273   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -1.1070   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -0.6331    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666    0.3037   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    0.2918    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -1.1019    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   -1.3250   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120   -1.2835    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5530   -2.0502    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874   -1.7338    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    0.0180    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    1.2052    2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    0.5402    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.0222   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.6352   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.7292   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2923    1.2753   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    2.3044   -3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381    2.2549   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    3.5904   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    2.2589    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.2431    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -2.2920    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -2.3972    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -3.0015    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -4.0720    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632   -2.0532    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -1.1635   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2812   -1.3316    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1082   -0.6513    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910    0.3068    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3927   -2.2148    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525   -0.5396    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.7674    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.9016   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    1.5972   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.8529    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.7292    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.6820    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.0023    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    2.1465   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.8246   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    2.8520    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.8892   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -1.9361   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.7976    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    0.6094   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.8842    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.9991    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.6885    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2452    2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    1.6662    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.0011    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -2.1833   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.8974    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.4383   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.3214   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.3380   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    0.8139   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.3620   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    0.0163   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    0.8587    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882    0.8573   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -1.8890   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146   -1.8011   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   -0.3332   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697   -0.4124    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -3.0764    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.9470   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -0.6568    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    0.8912    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.0734    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    1.5039    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.6274    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0445   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.5978   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885    2.5221   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    0.8784   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272    0.4349   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    2.2844   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.7352   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    4.1477   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099    2.3883    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.8956    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047   -2.8526    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -1.9267   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.3982   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1741   -3.8451    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -2.6350    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6047   -0.4285   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₃

Average Molecular Weight

738.9018

Monoisotopic Molecular Weight

738.41904207

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1

InChI Identifier

InChI=1S/C39H62O13/c1-18-27-25(52-39(18)13-12-36(3,46)17-47-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3

InChI Key

PLYWNQLDOZOLOC-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: HMDB0030132)

Biofluid or Excreta

Urine (HMDB: HMDB0030132)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030132)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030132)

Source

Endogenous

Endogenous (HMDB: HMDB0030132)

Plant

Plant (HMDB: HMDB0030132)

Animal

Animal (HMDB: HMDB0030132)

Exogenous

Food

Food (HMDB: HMDB0030132)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030132)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030132)

Cellular process

Cell signaling (HMDB: HMDB0030132)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030132)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030132)

Molecular messenger

Signaling molecule (HMDB: HMDB0030132)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030132)

Emulsifier (HMDB: HMDB0030132)

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	0.16 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.27	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.08 m³·mol⁻¹	ChemAxon
Polarizability	81.67 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	264.214	31661259
DarkChem	[M-H]-	248.679	31661259
DeepCCS	[M-2H]-	292.124	30932474
DeepCCS	[M+Na]+	266.515	30932474
AllCCS	[M+H]+	261.6	32859911
AllCCS	[M+H-H2O]+	261.4	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	261.8	32859911
AllCCS	[M-H]-	238.8	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	249.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1	3820.2	Standard polar	33892256
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1	4868.2	Standard non polar	33892256
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1	5556.0	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 - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 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 - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-03nc-0101971500-0574cc1c0480afbbb1cd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-03gi-0121940000-f61957e7d1373ec87da7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-03e9-1415920000-a96113bd6f5ea3729061	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-01ri-5410952700-fd52c785e225f5ebe44d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-03mi-5801950100-4d09e2c3f7a46dfa6505	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-06vi-9602510000-d7de19af487c95c7fa05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-000i-0000000900-2f0623ec896801588faa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-000i-3300216900-982eb78b5aea89d4c2fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0a4l-9210143000-7edfbdaa973448b4d01d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-00dr-0000010900-1636e7041c37847a0556	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-01p9-0612962700-2d514d3f7ef8fe6125ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-00dj-7820609000-330134d9b4aa15855778	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001937

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

13964451

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 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] (HMDB0030132)

MOL for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

3D MOL for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

3D SDF for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

3D-SDF for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

PDB for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

3D PDB for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

SMILES for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

INCHI for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

Structure for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

3D Structure for HMDB0030132 (Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra