Hmdb loader

Showing metabocard for Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) (HMDB0302627)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:14:37 UTC
Update Date2021-09-23 19:14:37 UTC
HMDB IDHMDB0302627
Secondary Accession NumbersNone
Metabolite Identification
Common NameSitosterol 3-O-(6'-O-stearyl-beta-D-glucoside)
DescriptionSitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))


  Mrv0541 02241212572D          

 60 64  0  0  0  0            999 V2000
   -3.1232    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1232   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6943    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

HMDB0302627
     RDKit          3D
Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside)
154158  0  0  0  0  0  0  0  0999 V2000
   16.1293    2.5790   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3210    3.4328   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727    3.1167   -1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4688    1.7792   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8332    0.5932   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1497    0.6711   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   -0.4980   -4.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1787   -1.7841   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6919   -1.9176   -3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -3.2739   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801   -3.4520   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128   -2.5066   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -2.7671   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752   -1.8872    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726   -0.4526    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2184    0.1891    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.2309    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    0.4546   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.0037    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -0.0027    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.2934    1.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2882   -0.3222    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.0074    2.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399   -0.3528    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.6589    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6308    0.5641    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9265    1.0158    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3146   -2.8813    3.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1386   -1.9622    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9680    3.1691   -3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6787    1.8178   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7909    3.4310   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4451    4.5173   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.8894   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351    3.3140   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388    1.7637   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6867   -0.5218   -4.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465   -1.9106   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4931   -2.6689   -4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186   -1.1164   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -1.8963   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   -3.4105   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   -4.0192   -3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -3.3323   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318   -4.5162   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4447   -1.4663   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8457   -2.7175    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -3.8242   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491   -2.6439   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -2.0614    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1969   -0.1058   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2588    0.3466    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -0.7312    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    1.0121    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7023   -0.8414   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.4218    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    1.1084    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    1.6115    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    0.1486   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    1.5825    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -0.0879   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -1.3797    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -2.3320    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.5976    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.4593    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    2.9835    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    2.6438    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270    3.1342    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160    1.0969    3.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095   -0.9370    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616   -0.5797    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -1.9710    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0813   -1.9956    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087   -1.7893    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1241    0.5155    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -0.0552    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6725   -1.3038    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865    1.9007    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    1.6498   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799    2.9460    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0936    2.1584   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330    0.9778   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8684   -0.7770    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5620    1.1314    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977   -0.8312    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9565   -1.8173    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6594   -1.4329    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4140   -0.8454   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3458    0.3884    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3191    1.1431   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3543    2.2268   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3813    1.1116   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4179    1.8446   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2099    1.7618   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8875    3.3448   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4555    3.8158   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1304    3.9721   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -1.2012   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4193   -1.2655   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3633   -1.6833   -3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6561   -0.0042   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3226    0.1208   -3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0991   -0.4940   -4.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0194   -1.6340   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.7848    3.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1397   -0.8877    4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.1204    4.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.5906    4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -3.1256    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -2.4455    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -2.8021    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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 26100  1  6
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 55149  1  1
 56150  1  0
 57151  1  1
 58152  1  0
 59153  1  6
 60154  1  0
M  END
Download

3D SDF for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))


  Mrv0541 02241212572D          

 60 64  0  0  0  0            999 V2000
   -3.1232    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1232   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6943    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5192    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    1.7281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    2.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9482    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.9657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3771    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6956   -2.2393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9811   -2.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2666   -2.2393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2666   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5522   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9824   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6969   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4113   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1258   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8403   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5547   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2692   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9837   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6981   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4126   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1271   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8415   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5560   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2705   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9850   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 19 27  1  6  0  0  0
 14 28  1  1  0  0  0
  6 29  1  1  0  0  0
  3 38  1  1  0  0  0
 17 19  1  1  0  0  0
 30 43  1  0  0  0  0
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 34 41  1  6  0  0  0
 35 36  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302627

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1

> <INCHI_KEY>
WHXVFRBDLSVIIH-XBNMDIBASA-N

> <FORMULA>
C53H94O7

> <MOLECULAR_WEIGHT>
843.3093

> <EXACT_MASS>
842.699955362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
108.31307831748563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
13.883832378666671

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
244.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

HMDB0302627
     RDKit          3D
Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside)
154158  0  0  0  0  0  0  0  0999 V2000
   16.1293    2.5790   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3210    3.4328   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727    3.1167   -1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4688    1.7792   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8332    0.5932   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1497    0.6711   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   -0.4980   -4.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1787   -1.7841   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6919   -1.9176   -3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -3.2739   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801   -3.4520   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128   -2.5066   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -2.7671   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752   -1.8872    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726   -0.4526    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883    0.4522    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184    0.1891    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.2309    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    0.4546   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.0037    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -0.0027    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.2934    1.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2882   -0.3222    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.0074    2.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399   -0.3528    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.6589    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6308    0.5641    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -0.3473    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -0.2055    2.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0916   -1.4541    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.0158    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    2.1291    2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.3251    2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269    1.0549    2.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0181   -0.2085    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449   -0.9662    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -1.2625    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834   -0.0607    1.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4379   -0.2874    3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921    1.1944    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    1.8194    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3751    1.3211   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8859    0.1502    0.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3233    0.2940    1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6686   -1.0162    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3197    0.2305    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2437    1.2020   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4031    0.9394   -2.0693 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3340    1.9339   -3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4545    3.3268   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4024   -0.4842   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1180   -0.8924   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5656   -0.6358   -3.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.8834    3.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.5032    3.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5142    0.5269    4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -1.6485    3.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3146   -2.8813    3.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.6800    2.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1386   -1.9622    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9680    3.1691   -3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6787    1.8178   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6042    2.1056   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    3.4310   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4451    4.5173   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.8894   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351    3.3140   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388    1.7637   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    1.5876   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3668   -0.3000   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8896    0.3549   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    0.6508   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    1.6442   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756   -0.3545   -5.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867   -0.5218   -4.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465   -1.9106   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4931   -2.6689   -4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186   -1.1164   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -1.8963   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   -3.4105   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   -4.0192   -3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -3.3323   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318   -4.5162   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4447   -1.4663   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8457   -2.7175    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -3.8242   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491   -2.6439   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -2.0614    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024   -2.2174    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969   -0.1058   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1574   -0.7312    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    1.0121    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  6
 44126  1  1
 45127  1  0
 45128  1  0
 45129  1  0
 46130  1  0
 46131  1  0
 47132  1  0
 47133  1  0
 48134  1  1
 49135  1  0
 49136  1  0
 50137  1  0
 50138  1  0
 50139  1  0
 51140  1  0
 52141  1  0
 52142  1  0
 52143  1  0
 53144  1  0
 53145  1  0
 53146  1  0
 54147  1  0
 54148  1  0
 55149  1  1
 56150  1  0
 57151  1  1
 58152  1  0
 59153  1  6
 60154  1  0
M  END
Download

PDB for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.830   1.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.164   0.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.164  -1.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.830  -1.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.496  -1.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.496   0.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163   1.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.163  -1.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.829  -1.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.829   0.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.829   3.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.163   2.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.495   1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.495   2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.969   0.734   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.875   1.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.969   3.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.303   5.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.969   4.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.637   4.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.970   5.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.304   3.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.304   4.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.638   5.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.970   7.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.304   7.846   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.364   5.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.495   4.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.496   1.980   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.499  -1.870   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.499  -0.330   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.165  -1.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.498  -2.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.498  -4.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.165  -4.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.831  -4.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.831  -2.640   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.497  -1.870   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.497  -4.950   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.832  -1.870   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.832  -4.950   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.165  -6.490   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.166  -2.640   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -17.833  -2.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.167  -1.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.500  -2.640   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.834  -1.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -23.168  -2.640   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -24.501  -1.870   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.835  -2.640   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -27.169  -1.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -28.503  -2.640   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -29.836  -1.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -31.170  -2.640   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -32.504  -1.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -33.837  -2.640   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -35.171  -1.870   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -36.505  -2.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -37.838  -1.870   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -39.172  -2.640   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   29                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   15   14                                                  
CONECT   14   11   13   17   28                                             
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   14   16   19                                                  
CONECT   18   19   20                                                       
CONECT   19   18   27   17                                                  
CONECT   20   18   21                                                       
CONECT   21   20   23   25                                                  
CONECT   22   23                                                            
CONECT   23   21   22   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   19                                                            
CONECT   28   14                                                            
CONECT   29    6                                                            
CONECT   30   43   31   44                                                  
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    3   37                                                       
CONECT   39   36                                                            
CONECT   40   33   43                                                       
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   30   40                                                       
CONECT   44   30   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END
Download

3D PDB for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

COMPND    HMDB0302627
HETATM    1  C1  UNL     1      16.129   2.579  -2.868  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.321   3.433  -1.973  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.873   3.117  -1.895  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.469   1.779  -1.397  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.833   0.593  -2.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.150   0.671  -3.596  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.560  -0.498  -4.437  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.179  -1.784  -3.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.692  -1.918  -3.669  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.334  -3.274  -3.063  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.880  -3.452  -1.693  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.313  -2.507  -0.653  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.828  -2.767  -0.463  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.175  -1.887   0.538  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.173  -0.453   0.139  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.588   0.452   1.172  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.218   0.189   1.627  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.124   0.231   0.660  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.259   0.455  -0.536  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.859   0.004   1.146  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.650  -0.003   0.446  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.587  -0.293   1.478  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.288  -0.322   1.016  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.493  -0.007   2.127  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.840  -0.353   1.980  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.738   0.659   1.874  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.631   0.564   0.705  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.845  -0.347   0.838  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.547  -0.205   2.170  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.092  -1.454   2.966  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.927   1.016   2.764  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.569   2.129   2.815  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.944   2.325   2.306  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.727   1.055   2.546  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.018  -0.208   2.188  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.645  -0.966   1.030  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.054  -1.263   1.405  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.883  -0.061   1.813  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.438  -0.287   3.206  1.00  0.00           C  
HETATM   40  C36 UNL     1      -8.092   1.194   1.902  1.00  0.00           C  
HETATM   41  C37 UNL     1      -8.077   1.819   0.570  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.375   1.321  -0.043  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.886   0.150   0.734  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.323   0.294   1.151  1.00  0.00           C  
HETATM   45  C41 UNL     1     -11.669  -1.016   1.931  1.00  0.00           C  
HETATM   46  C42 UNL     1     -12.320   0.230   0.012  1.00  0.00           C  
HETATM   47  C43 UNL     1     -12.244   1.202  -1.084  1.00  0.00           C  
HETATM   48  C44 UNL     1     -13.403   0.939  -2.069  1.00  0.00           C  
HETATM   49  C45 UNL     1     -13.334   1.934  -3.181  1.00  0.00           C  
HETATM   50  C46 UNL     1     -13.455   3.327  -2.594  1.00  0.00           C  
HETATM   51  C47 UNL     1     -13.402  -0.484  -2.545  1.00  0.00           C  
HETATM   52  C48 UNL     1     -12.118  -0.892  -3.228  1.00  0.00           C  
HETATM   53  C49 UNL     1     -14.566  -0.636  -3.551  1.00  0.00           C  
HETATM   54  C50 UNL     1      -2.516   0.883   3.197  1.00  0.00           C  
HETATM   55  C51 UNL     1       1.047  -0.503   3.440  1.00  0.00           C  
HETATM   56  O5  UNL     1       1.514   0.527   4.257  1.00  0.00           O  
HETATM   57  C52 UNL     1       1.983  -1.648   3.374  1.00  0.00           C  
HETATM   58  O6  UNL     1       1.315  -2.881   3.534  1.00  0.00           O  
HETATM   59  C53 UNL     1       2.813  -1.680   2.105  1.00  0.00           C  
HETATM   60  O7  UNL     1       4.139  -1.962   2.302  1.00  0.00           O  
HETATM   61  H1  UNL     1      16.968   3.169  -3.364  1.00  0.00           H  
HETATM   62  H2  UNL     1      16.679   1.818  -2.268  1.00  0.00           H  
HETATM   63  H3  UNL     1      15.604   2.106  -3.694  1.00  0.00           H  
HETATM   64  H4  UNL     1      15.791   3.431  -0.930  1.00  0.00           H  
HETATM   65  H5  UNL     1      15.445   4.517  -2.287  1.00  0.00           H  
HETATM   66  H6  UNL     1      13.315   3.889  -1.271  1.00  0.00           H  
HETATM   67  H7  UNL     1      13.435   3.314  -2.928  1.00  0.00           H  
HETATM   68  H8  UNL     1      12.339   1.764  -1.289  1.00  0.00           H  
HETATM   69  H9  UNL     1      13.883   1.588  -0.368  1.00  0.00           H  
HETATM   70  H10 UNL     1      13.367  -0.300  -1.720  1.00  0.00           H  
HETATM   71  H11 UNL     1      14.890   0.355  -2.296  1.00  0.00           H  
HETATM   72  H12 UNL     1      12.035   0.651  -3.443  1.00  0.00           H  
HETATM   73  H13 UNL     1      13.347   1.644  -4.093  1.00  0.00           H  
HETATM   74  H14 UNL     1      13.076  -0.355  -5.437  1.00  0.00           H  
HETATM   75  H15 UNL     1      14.687  -0.522  -4.568  1.00  0.00           H  
HETATM   76  H16 UNL     1      13.746  -1.911  -2.873  1.00  0.00           H  
HETATM   77  H17 UNL     1      13.493  -2.669  -4.457  1.00  0.00           H  
HETATM   78  H18 UNL     1      11.219  -1.116  -3.070  1.00  0.00           H  
HETATM   79  H19 UNL     1      11.233  -1.896  -4.673  1.00  0.00           H  
HETATM   80  H20 UNL     1      10.260  -3.411  -3.157  1.00  0.00           H  
HETATM   81  H21 UNL     1      11.840  -4.019  -3.719  1.00  0.00           H  
HETATM   82  H22 UNL     1      12.979  -3.332  -1.709  1.00  0.00           H  
HETATM   83  H23 UNL     1      11.732  -4.516  -1.336  1.00  0.00           H  
HETATM   84  H24 UNL     1      11.445  -1.466  -1.003  1.00  0.00           H  
HETATM   85  H25 UNL     1      11.846  -2.718   0.296  1.00  0.00           H  
HETATM   86  H26 UNL     1       9.741  -3.824  -0.090  1.00  0.00           H  
HETATM   87  H27 UNL     1       9.349  -2.644  -1.449  1.00  0.00           H  
HETATM   88  H28 UNL     1       9.670  -2.061   1.525  1.00  0.00           H  
HETATM   89  H29 UNL     1       8.102  -2.217   0.602  1.00  0.00           H  
HETATM   90  H30 UNL     1      10.197  -0.106  -0.172  1.00  0.00           H  
HETATM   91  H31 UNL     1       8.548  -0.368  -0.785  1.00  0.00           H  
HETATM   92  H32 UNL     1       8.695   1.530   0.911  1.00  0.00           H  
HETATM   93  H33 UNL     1       9.259   0.347   2.085  1.00  0.00           H  
HETATM   94  H34 UNL     1       7.157  -0.731   2.282  1.00  0.00           H  
HETATM   95  H35 UNL     1       6.971   1.012   2.381  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.433   0.924  -0.110  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.702  -0.841  -0.280  1.00  0.00           H  
HETATM   98  H38 UNL     1       2.706   0.422   2.348  1.00  0.00           H  
HETATM   99  H39 UNL     1       0.526   1.108   2.159  1.00  0.00           H  
HETATM  100  H40 UNL     1      -1.135   1.612   1.792  1.00  0.00           H  
HETATM  101  H41 UNL     1      -2.040   0.149  -0.150  1.00  0.00           H  
HETATM  102  H42 UNL     1      -2.939   1.583   0.376  1.00  0.00           H  
HETATM  103  H43 UNL     1      -4.494  -0.088  -0.036  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.490  -1.380   0.643  1.00  0.00           H  
HETATM  105  H45 UNL     1      -4.545  -2.332   2.430  1.00  0.00           H  
HETATM  106  H46 UNL     1      -3.025  -1.598   2.972  1.00  0.00           H  
HETATM  107  H47 UNL     1      -4.530  -1.459   3.977  1.00  0.00           H  
HETATM  108  H48 UNL     1      -4.027   2.984   3.278  1.00  0.00           H  
HETATM  109  H49 UNL     1      -5.967   2.644   1.247  1.00  0.00           H  
HETATM  110  H50 UNL     1      -6.427   3.134   2.888  1.00  0.00           H  
HETATM  111  H51 UNL     1      -6.916   1.097   3.648  1.00  0.00           H  
HETATM  112  H52 UNL     1      -6.309  -0.937   3.051  1.00  0.00           H  
HETATM  113  H53 UNL     1      -6.462  -0.580   0.043  1.00  0.00           H  
HETATM  114  H54 UNL     1      -6.112  -1.971   1.059  1.00  0.00           H  
HETATM  115  H55 UNL     1      -8.081  -1.996   2.212  1.00  0.00           H  
HETATM  116  H56 UNL     1      -8.509  -1.789   0.512  1.00  0.00           H  
HETATM  117  H57 UNL     1     -10.124   0.515   3.466  1.00  0.00           H  
HETATM  118  H58 UNL     1      -8.519  -0.055   3.875  1.00  0.00           H  
HETATM  119  H59 UNL     1      -9.673  -1.304   3.478  1.00  0.00           H  
HETATM  120  H60 UNL     1      -8.687   1.901   2.563  1.00  0.00           H  
HETATM  121  H61 UNL     1      -7.227   1.650  -0.076  1.00  0.00           H  
HETATM  122  H62 UNL     1      -8.180   2.946   0.630  1.00  0.00           H  
HETATM  123  H63 UNL     1     -10.094   2.158  -0.140  1.00  0.00           H  
HETATM  124  H64 UNL     1      -9.133   0.978  -1.076  1.00  0.00           H  
HETATM  125  H65 UNL     1      -9.868  -0.777   0.070  1.00  0.00           H  
HETATM  126  H66 UNL     1     -11.562   1.131   1.796  1.00  0.00           H  
HETATM  127  H67 UNL     1     -11.898  -0.831   2.977  1.00  0.00           H  
HETATM  128  H68 UNL     1     -10.956  -1.817   1.683  1.00  0.00           H  
HETATM  129  H69 UNL     1     -12.659  -1.433   1.525  1.00  0.00           H  
HETATM  130  H70 UNL     1     -12.414  -0.845  -0.335  1.00  0.00           H  
HETATM  131  H71 UNL     1     -13.346   0.388   0.490  1.00  0.00           H  
HETATM  132  H72 UNL     1     -11.319   1.143  -1.708  1.00  0.00           H  
HETATM  133  H73 UNL     1     -12.354   2.227  -0.692  1.00  0.00           H  
HETATM  134  H74 UNL     1     -14.381   1.112  -1.543  1.00  0.00           H  
HETATM  135  H75 UNL     1     -12.418   1.845  -3.785  1.00  0.00           H  
HETATM  136  H76 UNL     1     -14.210   1.762  -3.839  1.00  0.00           H  
HETATM  137  H77 UNL     1     -13.887   3.345  -1.580  1.00  0.00           H  
HETATM  138  H78 UNL     1     -12.455   3.816  -2.659  1.00  0.00           H  
HETATM  139  H79 UNL     1     -14.130   3.972  -3.233  1.00  0.00           H  
HETATM  140  H80 UNL     1     -13.618  -1.201  -1.742  1.00  0.00           H  
HETATM  141  H81 UNL     1     -11.419  -1.265  -2.444  1.00  0.00           H  
HETATM  142  H82 UNL     1     -12.363  -1.683  -3.971  1.00  0.00           H  
HETATM  143  H83 UNL     1     -11.656  -0.004  -3.670  1.00  0.00           H  
HETATM  144  H84 UNL     1     -15.323   0.121  -3.322  1.00  0.00           H  
HETATM  145  H85 UNL     1     -14.099  -0.494  -4.543  1.00  0.00           H  
HETATM  146  H86 UNL     1     -15.019  -1.634  -3.436  1.00  0.00           H  
HETATM  147  H87 UNL     1      -2.147   1.785   3.720  1.00  0.00           H  
HETATM  148  H88 UNL     1      -2.336   0.052   3.902  1.00  0.00           H  
HETATM  149  H89 UNL     1       0.140  -0.888   4.014  1.00  0.00           H  
HETATM  150  H90 UNL     1       2.209   0.120   4.849  1.00  0.00           H  
HETATM  151  H91 UNL     1       2.702  -1.591   4.219  1.00  0.00           H  
HETATM  152  H92 UNL     1       0.846  -3.126   2.693  1.00  0.00           H  
HETATM  153  H93 UNL     1       2.357  -2.445   1.443  1.00  0.00           H  
HETATM  154  H94 UNL     1       4.415  -2.802   1.833  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   96   97
CONECT   22   23   59   98
CONECT   23   24
CONECT   24   25   55   99
CONECT   25   26
CONECT   26   27   54  100
CONECT   27   28  101  102
CONECT   28   29  103  104
CONECT   29   30   31   35
CONECT   30  105  106  107
CONECT   31   32   32   54
CONECT   32   33  108
CONECT   33   34  109  110
CONECT   34   35   40  111
CONECT   35   36  112
CONECT   36   37  113  114
CONECT   37   38  115  116
CONECT   38   39   40   43
CONECT   39  117  118  119
CONECT   40   41  120
CONECT   41   42  121  122
CONECT   42   43  123  124
CONECT   43   44  125
CONECT   44   45   46  126
CONECT   45  127  128  129
CONECT   46   47  130  131
CONECT   47   48  132  133
CONECT   48   49   51  134
CONECT   49   50  135  136
CONECT   50  137  138  139
CONECT   51   52   53  140
CONECT   52  141  142  143
CONECT   53  144  145  146
CONECT   54  147  148
CONECT   55   56   57  149
CONECT   56  150
CONECT   57   58   59  151
CONECT   58  152
CONECT   59   60  153
CONECT   60  154
END
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SMILES for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for HMDB0302627 (Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside))

InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Sitosterol 3-O-(6'-O-stearyl-b-D-glucoside)Generator
Sitosterol 3-O-(6'-O-stearyl-β-D-glucoside)Generator
Chemical FormulaC53H94O7
Average Molecular Weight843.3093
Monoisotopic Molecular Weight842.699955362
IUPAC Name[(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
Traditional Name[(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1
InChI KeyWHXVFRBDLSVIIH-XBNMDIBASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
  • Stigmastane-skeleton
  • Triterpenoid
  • Steroidal glycoside
  • Saccharolipid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.78ALOGPS
logP13.88ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity244.97 m³·mol⁻¹ChemAxon
Polarizability108.31 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+294.35332859911
AllCCS[M+H-H2O]+294.49932859911
AllCCS[M+Na]+294.13832859911
AllCCS[M+NH4]+294.1932859911
AllCCS[M-H]-245.89532859911
AllCCS[M+Na-2H]-252.91532859911
AllCCS[M+HCOO]-260.60732859911
DeepCCS[M+H]+315.16930932474
DeepCCS[M-H]-313.44530932474
DeepCCS[M-2H]-347.69130932474
DeepCCS[M+Na]+321.49830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 10V, Positive-QTOFsplash10-014j-1068930170-bc48a5392c26118d026e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 20V, Positive-QTOFsplash10-014j-4268900000-cd736f0ae6bd80f3e9af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 40V, Positive-QTOFsplash10-014j-6798300000-37d62cf489e8dc4c288b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 10V, Negative-QTOFsplash10-02al-0092410040-4942e18b0dfb5261379d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 20V, Negative-QTOFsplash10-03e9-0092600000-8c30d4312f3117afbda82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 40V, Negative-QTOFsplash10-03e9-3077900000-e51d9557ff11bda40ad12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 10V, Positive-QTOFsplash10-0006-9112200380-81c350cbf2ba9b7ba0432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 20V, Positive-QTOFsplash10-052f-9023000000-cf1b2507f1d2382b588b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 40V, Positive-QTOFsplash10-0006-9200000000-b7ef39559fd323fd457c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 10V, Negative-QTOFsplash10-0006-0000320090-a1cddc56b38106e886322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 20V, Negative-QTOFsplash10-06r6-4031871090-6a0899819b0268dc69312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) 40V, Negative-QTOFsplash10-0ckd-9131500000-15c33797964a47ae4f962021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005453
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available