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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:08 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034871

Secondary Accession Numbers

HMDB34871

Metabolite Identification

Common Name

Spinacoside D

Description

Spinacoside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Spinacoside D.

Structure

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


  Mrv0541 05061308072D          

 54 59  0  0  0  0            999 V2000
   10.8034    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8640    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6193    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -2.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7627    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  7  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 13  1  0  0  0  0
 34 17  1  0  0  0  0
 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36  5  1  0  0  0  0
 36 11  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37  6  1  0  0  0  0
 37 14  1  0  0  0  0
 37 19  1  0  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 38 37  1  0  0  0  0
 39 15  1  0  0  0  0
 39 16  1  0  0  0  0
 39 20  1  0  0  0  0
 39 33  1  0  0  0  0
 40 24  2  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 29  2  0  0  0  0
 45 29  1  0  0  0  0
 46 30  2  0  0  0  0
 47 30  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 18  1  0  0  0  0
 50 32  1  0  0  0  0
 51 23  1  0  0  0  0
 51 31  1  0  0  0  0
 52 27  1  0  0  0  0
 52 32  1  0  0  0  0
 53 28  1  0  0  0  0
 53 31  1  0  0  0  0
 38 54  1  0  0  0  0
M  END

HMDB0034871
     RDKit          3D
Spinacoside D
114119  0  0  0  0  0  0  0  0999 V2000
   -9.3830    0.6321    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1315   -0.2101    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155   -0.4387    3.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867   -1.5580    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226   -1.4663   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -0.9489   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    0.1447   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.3146   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089   -0.1275   -3.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -2.0153   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -2.2020   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.8889   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.3414   -2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    0.0077   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    1.1605    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.5823    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.4329   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    0.6072    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.0022    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    1.8447   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.1803    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.0208    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.2126   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.3794    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    2.6885   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.8597    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    4.2761    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    4.5932    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    5.2861    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    2.1453    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    2.6835   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    0.7015    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    0.0529   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.0231   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327   -1.0307   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7136   -1.4195    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -0.5537    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    0.4339    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661   -0.8471    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -2.2413   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -3.3657   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -2.0200   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.4453   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.7256   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3210   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.6705   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.3424    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5707    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.4487   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.9564   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -0.9279   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.2747    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.4597    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    0.5059    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433    1.4940    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670    1.0788    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1364    0.0355    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -1.0231    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -0.9717    3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.5680    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3505   -1.9019    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750   -2.3393    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -0.7995   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1967   -2.4959   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039    0.3476   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -2.9937   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -1.9438   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -2.8380   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -2.8359   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.6753   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.7403   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.7507   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    1.8167    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    2.3698   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    2.1402    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    0.5180   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.1264    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6932    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6128    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.6949   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    2.6523   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7565    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.9360   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    0.9914    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2740    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    2.3137    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1176   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    2.3488    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    2.1294   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.1998    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2175    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765   -1.4934    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.4552    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -0.2912    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -2.7068   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.6159   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.3508   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.2218   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.3378   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.7511   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.8053    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.7335    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.1402    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.2106    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.3638   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.9139   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.8405    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -2.4052   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1743    1.4233    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    0.7887    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 53112  1  0
 54113  1  0
 54114  1  0
M  END


  Mrv0541 05061308072D          

 54 59  0  0  0  0            999 V2000
   10.8034    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8640    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6193    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -2.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7627    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  7  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
 27 25  1  0  0  0  0
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 31 26  1  0  0  0  0
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 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
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 34 17  1  0  0  0  0
 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36  5  1  0  0  0  0
 36 11  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37  6  1  0  0  0  0
 37 14  1  0  0  0  0
 37 19  1  0  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 38 37  1  0  0  0  0
 39 15  1  0  0  0  0
 39 16  1  0  0  0  0
 39 20  1  0  0  0  0
 39 33  1  0  0  0  0
 40 24  2  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 29  2  0  0  0  0
 45 29  1  0  0  0  0
 46 30  2  0  0  0  0
 47 30  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 18  1  0  0  0  0
 50 32  1  0  0  0  0
 51 23  1  0  0  0  0
 51 31  1  0  0  0  0
 52 27  1  0  0  0  0
 52 32  1  0  0  0  0
 53 28  1  0  0  0  0
 53 31  1  0  0  0  0
 38 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034871

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O14/c1-35(2)14-16-40(34(49)50)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)52-32-27(44)28(26(43)29(54-32)30(45)46)53-33(31(47)48)51-19-25(41)42/h8,21-24,26-29,32-33,43-44H,9-19H2,1-7H3,(H,41,42)(H,45,46)(H,47,48)(H,49,50)

> <INCHI_KEY>
WEUHEQAOZHTARY-UHFFFAOYSA-N

> <FORMULA>
C40H60O14

> <MOLECULAR_WEIGHT>
764.896

> <EXACT_MASS>
764.398306628

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
81.60273305981117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
5.097752262666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.0548348044176796

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.431371163019523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.739177839003937

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
188.77520000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034871
     RDKit          3D
Spinacoside D
114119  0  0  0  0  0  0  0  0999 V2000
   -9.3830    0.6321    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1315   -0.2101    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155   -0.4387    3.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867   -1.5580    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226   -1.4663   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -0.9489   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    0.1447   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.3146   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089   -0.1275   -3.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -2.0153   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -2.2020   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.8889   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.3414   -2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    0.0077   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    1.1605    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.5823    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.4329   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    0.6072    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.0022    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    1.8447   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.1803    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.0208    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.2126   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.3794    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    2.6885   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.8597    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    4.2761    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    4.5932    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    5.2861    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    2.1453    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    2.6835   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    0.7015    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    0.0529   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.0231   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327   -1.0307   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7136   -1.4195    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -0.5537    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    0.4339    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661   -0.8471    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -2.2413   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -3.3657   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -2.0200   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.4453   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.7256   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3210   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.6705   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.3424    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5707    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.4487   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.9564   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -0.9279   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.2747    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.4597    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    0.5059    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433    1.4940    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670    1.0788    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1364    0.0355    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -1.0231    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -0.9717    3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9246   -1.9438   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7730    0.5180   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.1264    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6932    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6128    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.6949   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    2.6523   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7565    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.9360   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    0.9914    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2740    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    2.3137    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1176   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    2.3488    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    2.1294   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.1998    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2175    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765   -1.4934    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.4552    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -0.2912    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -2.7068   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.6159   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.3508   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.2218   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.3378   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.7511   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.8053    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.7335    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.1402    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.2106    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.3638   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.9139   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.8405    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -2.4052   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.1738    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.5146    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.6423    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -1.3644    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743    1.4233    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    0.7887    1.9568 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      20.166   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.146   5.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.144  -4.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.164  -4.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.488   0.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.489  -1.864   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.155   1.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.821   1.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.821  -3.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.820  -1.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.154  -0.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.155  -2.634   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.490   3.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.823  -1.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.490   1.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.156  -0.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.823   3.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.485  -0.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.489   1.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.823   1.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.488  -2.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.821  -0.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.820  -2.634   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.485   1.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.486  -1.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.819  -3.404   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.486  -2.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.819  -0.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.819   1.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.485  -3.404   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.153  -2.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.818  -2.634   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.490   0.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.156   4.296   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.154  -3.404   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.488  -1.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.489  -0.324   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.155  -1.094   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.156   1.216   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.151   1.986   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.818   1.986   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.152  -0.324   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.819  -4.944   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.153   1.986   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.486   1.986   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.151  -2.634   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.485  -4.944   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.490  -1.094   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.824   1.216   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.818  -1.094   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.487  -3.404   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.152  -3.404   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.153  -1.094   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.155   0.446   0.000  0.00  0.00           C+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7    8   19                                                       
CONECT    8    7   22                                                       
CONECT    9   12   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   36                                                       
CONECT   12    9   38                                                       
CONECT   13   15   34                                                       
CONECT   14   16   37                                                       
CONECT   15   13   39                                                       
CONECT   16   14   39                                                       
CONECT   17   20   34                                                       
CONECT   18   24   50                                                       
CONECT   19    7   20   37                                                  
CONECT   20   17   19   39                                                  
CONECT   21    9   35   36                                                  
CONECT   22    8   36   38                                                  
CONECT   23   10   35   51                                                  
CONECT   24   18   40   41                                                  
CONECT   25   27   28   42                                                  
CONECT   26   27   31   43                                                  
CONECT   27   25   26   52                                                  
CONECT   28   25   29   53                                                  
CONECT   29   28   44   45                                                  
CONECT   30   32   46   47                                                  
CONECT   31   26   51   53                                                  
CONECT   32   30   50   52                                                  
CONECT   33   39   48   49                                                  
CONECT   34    1    2   13   17                                             
CONECT   35    3    4   21   23                                             
CONECT   36    5   11   21   22                                             
CONECT   37    6   14   19   38                                             
CONECT   38   12   22   37   54                                             
CONECT   39   15   16   20   33                                             
CONECT   40   24                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   29                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   30                                                            
CONECT   48   33                                                            
CONECT   49   33                                                            
CONECT   50   18   32                                                       
CONECT   51   23   31                                                       
CONECT   52   27   32                                                       
CONECT   53   28   31                                                       
CONECT   54   38                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0034871
HETATM    1  C1  UNL     1      -9.383   0.632   1.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.131  -0.210   1.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.016  -0.439   3.068  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.287  -1.558   0.917  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.123  -1.466  -0.583  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.740  -0.949  -0.979  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.945   0.145  -1.985  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.544   1.315  -1.813  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.609  -0.128  -3.173  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.920  -2.015  -1.616  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.536  -2.202  -1.030  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.859  -0.889  -0.853  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.597  -0.341  -2.244  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.737   0.008  -0.052  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.220   1.161   0.350  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.845   1.582   0.048  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.930   0.433  -0.279  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.559   0.607   0.298  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.533   1.002   1.747  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.010   1.845  -0.450  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.361   2.180   0.004  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.302   1.021   0.161  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.487   1.213  -0.525  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.630   1.379   0.211  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.179   2.689  -0.074  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.186   2.860   0.872  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.480   4.276   1.127  1.00  0.00           C  
HETATM   28  O5  UNL     1       7.372   4.593   1.959  1.00  0.00           O  
HETATM   29  O6  UNL     1       5.796   5.286   0.470  1.00  0.00           O  
HETATM   30  C24 UNL     1       7.401   2.145   0.248  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.474   2.684  -1.048  1.00  0.00           O  
HETATM   32  C25 UNL     1       7.059   0.702   0.198  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.923   0.053  -0.664  1.00  0.00           O  
HETATM   34  C26 UNL     1       8.598  -1.023  -0.203  1.00  0.00           C  
HETATM   35  O9  UNL     1       9.933  -1.031  -0.527  1.00  0.00           O  
HETATM   36  C27 UNL     1      10.714  -1.420   0.521  1.00  0.00           C  
HETATM   37  C28 UNL     1      10.605  -0.554   1.693  1.00  0.00           C  
HETATM   38  O10 UNL     1       9.878   0.434   1.738  1.00  0.00           O  
HETATM   39  O11 UNL     1      11.366  -0.847   2.850  1.00  0.00           O  
HETATM   40  C29 UNL     1       8.042  -2.241  -0.968  1.00  0.00           C  
HETATM   41  O12 UNL     1       8.501  -3.366  -0.726  1.00  0.00           O  
HETATM   42  O13 UNL     1       7.060  -2.020  -1.884  1.00  0.00           O  
HETATM   43  C30 UNL     1       5.663   0.445  -0.334  1.00  0.00           C  
HETATM   44  O14 UNL     1       5.743   0.726  -1.717  1.00  0.00           O  
HETATM   45  C31 UNL     1       1.755  -0.321  -0.202  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.136  -0.670  -1.637  1.00  0.00           C  
HETATM   47  C33 UNL     1       2.566  -1.342   0.622  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.317  -0.571   0.084  1.00  0.00           C  
HETATM   49  C35 UNL     1      -0.256  -1.449  -1.009  1.00  0.00           C  
HETATM   50  C36 UNL     1      -1.657  -1.956  -0.677  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.552  -0.928  -0.085  1.00  0.00           C  
HETATM   52  C38 UNL     1      -2.824  -1.275   1.341  1.00  0.00           C  
HETATM   53  C39 UNL     1      -6.088  -0.460   0.260  1.00  0.00           C  
HETATM   54  C40 UNL     1      -6.897   0.506   1.078  1.00  0.00           C  
HETATM   55  H1  UNL     1      -9.143   1.494   0.647  1.00  0.00           H  
HETATM   56  H2  UNL     1      -9.767   1.079   2.268  1.00  0.00           H  
HETATM   57  H3  UNL     1     -10.136   0.035   0.803  1.00  0.00           H  
HETATM   58  H4  UNL     1      -7.123  -1.023   3.334  1.00  0.00           H  
HETATM   59  H5  UNL     1      -8.909  -0.972   3.446  1.00  0.00           H  
HETATM   60  H6  UNL     1      -8.027   0.568   3.571  1.00  0.00           H  
HETATM   61  H7  UNL     1      -9.351  -1.902   1.068  1.00  0.00           H  
HETATM   62  H8  UNL     1      -7.675  -2.339   1.382  1.00  0.00           H  
HETATM   63  H9  UNL     1      -8.921  -0.800  -0.963  1.00  0.00           H  
HETATM   64  H10 UNL     1      -8.197  -2.496  -0.985  1.00  0.00           H  
HETATM   65  H11 UNL     1      -7.404   0.348  -4.053  1.00  0.00           H  
HETATM   66  H12 UNL     1      -6.459  -2.994  -1.426  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.925  -1.944  -2.726  1.00  0.00           H  
HETATM   68  H14 UNL     1      -4.633  -2.838  -0.154  1.00  0.00           H  
HETATM   69  H15 UNL     1      -4.000  -2.836  -1.799  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.381  -0.675  -2.986  1.00  0.00           H  
HETATM   71  H17 UNL     1      -3.580   0.740  -2.316  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.655  -0.751  -2.670  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.860   1.817   0.931  1.00  0.00           H  
HETATM   74  H20 UNL     1      -2.883   2.370  -0.731  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.485   2.140   0.966  1.00  0.00           H  
HETATM   76  H22 UNL     1      -1.773   0.518  -1.400  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.571   2.126   1.871  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.423   0.693   2.223  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.328   0.613   2.373  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.116   1.695  -1.552  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.722   2.652  -0.179  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.291   2.757   0.947  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.753   2.936  -0.739  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.578   0.991   1.236  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.538   1.274   1.293  1.00  0.00           H  
HETATM   86  H32 UNL     1       5.988   2.314   1.817  1.00  0.00           H  
HETATM   87  H33 UNL     1       5.154   5.118  -0.289  1.00  0.00           H  
HETATM   88  H34 UNL     1       8.298   2.349   0.832  1.00  0.00           H  
HETATM   89  H35 UNL     1       7.956   2.129  -1.679  1.00  0.00           H  
HETATM   90  H36 UNL     1       7.122   0.200   1.179  1.00  0.00           H  
HETATM   91  H37 UNL     1       8.364  -1.217   0.863  1.00  0.00           H  
HETATM   92  H38 UNL     1      11.776  -1.493   0.149  1.00  0.00           H  
HETATM   93  H39 UNL     1      10.405  -2.455   0.874  1.00  0.00           H  
HETATM   94  H40 UNL     1      12.227  -0.291   2.973  1.00  0.00           H  
HETATM   95  H41 UNL     1       6.337  -2.707  -2.108  1.00  0.00           H  
HETATM   96  H42 UNL     1       5.457  -0.616  -0.148  1.00  0.00           H  
HETATM   97  H43 UNL     1       5.034   1.351  -1.996  1.00  0.00           H  
HETATM   98  H44 UNL     1       1.503  -0.222  -2.395  1.00  0.00           H  
HETATM   99  H45 UNL     1       3.217  -0.338  -1.729  1.00  0.00           H  
HETATM  100  H46 UNL     1       2.157  -1.751  -1.762  1.00  0.00           H  
HETATM  101  H47 UNL     1       2.907  -0.805   1.523  1.00  0.00           H  
HETATM  102  H48 UNL     1       3.428  -1.733   0.092  1.00  0.00           H  
HETATM  103  H49 UNL     1       1.882  -2.140   0.997  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.247  -1.211   1.014  1.00  0.00           H  
HETATM  105  H51 UNL     1       0.367  -2.364  -1.049  1.00  0.00           H  
HETATM  106  H52 UNL     1      -0.356  -0.914  -1.968  1.00  0.00           H  
HETATM  107  H53 UNL     1      -1.547  -2.841   0.014  1.00  0.00           H  
HETATM  108  H54 UNL     1      -2.024  -2.405  -1.623  1.00  0.00           H  
HETATM  109  H55 UNL     1      -3.494  -2.174   1.361  1.00  0.00           H  
HETATM  110  H56 UNL     1      -3.372  -0.515   1.920  1.00  0.00           H  
HETATM  111  H57 UNL     1      -1.920  -1.642   1.887  1.00  0.00           H  
HETATM  112  H58 UNL     1      -5.954  -1.364   0.926  1.00  0.00           H  
HETATM  113  H59 UNL     1      -7.174   1.423   0.567  1.00  0.00           H  
HETATM  114  H60 UNL     1      -6.272   0.789   1.957  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   54
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   10   53
CONECT    7    8    8    9
CONECT    9   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   14   51
CONECT   13   70   71   72
CONECT   14   15   15   53
CONECT   15   16   73
CONECT   16   17   74   75
CONECT   17   18   51   76
CONECT   18   19   20   48
CONECT   19   77   78   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   45   84
CONECT   23   24
CONECT   24   25   43   85
CONECT   25   26
CONECT   26   27   30   86
CONECT   27   28   28   29
CONECT   29   87
CONECT   30   31   32   88
CONECT   31   89
CONECT   32   33   43   90
CONECT   33   34
CONECT   34   35   40   91
CONECT   35   36
CONECT   36   37   92   93
CONECT   37   38   38   39
CONECT   39   94
CONECT   40   41   41   42
CONECT   42   95
CONECT   43   44   96
CONECT   44   97
CONECT   45   46   47   48
CONECT   46   98   99  100
CONECT   47  101  102  103
CONECT   48   49  104
CONECT   49   50  105  106
CONECT   50   51  107  108
CONECT   51   52
CONECT   52  109  110  111
CONECT   53   54  112
CONECT   54  113  114
END

HMDB0034871
     RDKit          3D
Spinacoside D
114119  0  0  0  0  0  0  0  0999 V2000
   -9.3830    0.6321    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1315   -0.2101    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155   -0.4387    3.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867   -1.5580    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226   -1.4663   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -0.9489   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    0.1447   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.3146   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089   -0.1275   -3.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -2.0153   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -2.2020   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.8889   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.3414   -2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    0.0077   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    1.1605    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.5823    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.4329   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    0.6072    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.0022    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    1.8447   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.1803    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.0208    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.2126   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.3794    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    2.6885   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.8597    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    4.2761    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    4.5932    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    5.2861    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    2.1453    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    2.6835   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    0.7015    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    0.0529   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.0231   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327   -1.0307   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7136   -1.4195    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -0.5537    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    0.4339    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661   -0.8471    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -2.2413   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -3.3657   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -2.0200   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.4453   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.7256   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3210   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.6705   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.3424    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5707    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.4487   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.9564   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -0.9279   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.2747    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.4597    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    0.5059    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433    1.4940    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670    1.0788    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1364    0.0355    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -1.0231    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -0.9717    3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.5680    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3505   -1.9019    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750   -2.3393    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -0.7995   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1967   -2.4959   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039    0.3476   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -2.9937   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -1.9438   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -2.8380   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -2.8359   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.6753   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.7403   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.7507   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    1.8167    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    2.3698   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    2.1402    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    0.5180   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.1264    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6932    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6128    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.6949   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    2.6523   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7565    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.9360   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    0.9914    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2740    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    2.3137    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1176   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    2.3488    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    2.1294   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.1998    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2175    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765   -1.4934    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.4552    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -0.2912    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -2.7068   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.6159   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.3508   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.2218   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.3378   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.7511   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.8053    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.7335    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.1402    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.2106    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.3638   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.9139   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.8405    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -2.4052   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.1738    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.5146    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.6423    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -1.3644    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743    1.4233    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    0.7887    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₀H₆₀O₁₄

Average Molecular Weight

764.896

Monoisotopic Molecular Weight

764.398306628

IUPAC Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

182322-58-3

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C40H60O14/c1-35(2)14-16-40(34(49)50)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)52-32-27(44)28(26(43)29(54-32)30(45)46)53-33(31(47)48)51-19-25(41)42/h8,21-24,26-29,32-33,43-44H,9-19H2,1-7H3,(H,41,42)(H,45,46)(H,47,48)(H,49,50)

InChI Key

WEUHEQAOZHTARY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034871)
Cell membrane (HMDB: HMDB0034871)

Cellular substructure

Extracellular (HMDB: HMDB0034871)
Membrane (HMDB: HMDB0034871)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034871)

Source

Endogenous

Endogenous (HMDB: HMDB0034871)

Plant

Plant (HMDB: HMDB0034871)

Animal

Animal (HMDB: HMDB0034871)

Exogenous

Food

Food (HMDB: HMDB0034871)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034871)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034871)

Cellular process

Cell signaling (HMDB: HMDB0034871)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034871)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034871)

Nutrient

Nutrient (HMDB: HMDB0034871)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034871)

Emulsifier (HMDB: HMDB0034871)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	3.99	ALOGPS
logP	5.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	188.78 m³·mol⁻¹	ChemAxon
Polarizability	81.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	299.434	30932474
DeepCCS	[M+Na]+	273.669	30932474
AllCCS	[M+H]+	267.2	32859911
AllCCS	[M+H-H2O]+	267.0	32859911
AllCCS	[M+NH4]+	267.4	32859911
AllCCS	[M+Na]+	267.5	32859911
AllCCS	[M-H]-	239.0	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	249.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacoside D	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4413.4	Standard polar	33892256
Spinacoside D	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4852.2	Standard non polar	33892256
Spinacoside D	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5735.8	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 - Spinacoside D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacoside D GC-MS (TBDMS_1_6) - 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 - Spinacoside D 10V, Positive-QTOF	splash10-0ap1-1000901600-da4dff8bdb14361baa32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 20V, Positive-QTOF	splash10-0a70-4001900100-0fe26f85bb32ec0d865f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 40V, Positive-QTOF	splash10-0a4i-1103900000-2a9bd5695a9f533b5f04	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 10V, Negative-QTOF	splash10-07br-1010504900-b95d1c92fdd6c918d8ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 20V, Negative-QTOF	splash10-0a4i-2201902300-3e678d7b39147a584bec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 40V, Negative-QTOF	splash10-0a4i-3300900000-3de58fa1f202d284c188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 10V, Positive-QTOF	splash10-014i-0001201900-88fcf7a26c14abe358d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 20V, Positive-QTOF	splash10-01bi-4765423900-2d6ba8c1bedb4e95d279	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 40V, Positive-QTOF	splash10-0089-3731591100-8f4b68b20409d3887179	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 10V, Negative-QTOF	splash10-03dj-2200001900-6c85f27c2512080b9cd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 20V, Negative-QTOF	splash10-0170-9700046100-2787da1f40a4f31bcca4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacoside D 40V, Negative-QTOF	splash10-00b9-9400041000-fb8c393853f975e4d5a4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013445

KNApSAcK ID

C00057980

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

131751632

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 Spinacoside D (HMDB0034871)

MOL for HMDB0034871 (Spinacoside D)

3D MOL for HMDB0034871 (Spinacoside D)

3D SDF for HMDB0034871 (Spinacoside D)

3D-SDF for HMDB0034871 (Spinacoside D)

PDB for HMDB0034871 (Spinacoside D)

3D PDB for HMDB0034871 (Spinacoside D)

SMILES for HMDB0034871 (Spinacoside D)

INCHI for HMDB0034871 (Spinacoside D)

Structure for HMDB0034871 (Spinacoside D)

3D Structure for HMDB0034871 (Spinacoside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra