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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:14:06 UTC

Update Date

2021-09-23 19:14:06 UTC

HMDB ID

HMDB0302626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)

Description

Sitosterol 3-O-(6'-O-palmitoyl-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-palmitoyl-beta-D-glucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241212572D          

 58 62  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
  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
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  1  0  0  0
 35 34  1  0  0  0  0
 34 41  1  6  0  0  0
 35 36  1  0  0  0  0
 35 42  1  1  0  0  0
 36 37  1  0  0  0  0
 36 39  1  6  0  0  0
 37 38  1  1  0  0  0
 40 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0302626
     RDKit          3D
Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)
148152  0  0  0  0  0  0  0  0999 V2000
   15.8380   -5.6623   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9522   -4.4420    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8058   -4.0521    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9684   -2.8100    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5933   -3.0451    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8050   -1.7772    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3973   -0.5533    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091    0.6410    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375    1.8443    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    3.1423    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107    3.0738    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234    4.3496    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    4.4343    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    4.2783   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    2.9875   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    1.8939   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    1.1668   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    1.4379   -1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    0.7103   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    1.3607   -1.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3209    0.5422   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.1762   -2.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2235    1.2470   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.8025   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6144   -0.3710   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.0724    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.8608    0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9190    1.6689    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.8627   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    2.7221   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    2.6529    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.2899    0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4620    0.2933    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -1.0709    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -1.4986    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -0.4633    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5990   -0.1024    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493    0.7599    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9491    1.6324    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0350    0.6357   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953   -0.7684   -0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4059   -1.7508    0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8376   -3.1108    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4908   -1.8591   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5529   -2.8132   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3656   -2.6397    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0891   -1.3576    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9228   -1.1129    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3049   -3.8199    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2783   -3.9571   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8509   -4.0533    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.9945   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.5449   -2.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0197    2.3502   -4.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    3.4665   -2.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017    4.5447   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    2.6578   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1701    3.2924   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8118   -6.1625    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772   -6.2988   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663   -5.2735   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -3.5913   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9455   -4.6408   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8115   -3.7999    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3179   -4.8929    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8892   -2.5585    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4632   -1.9222    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343   -3.1515    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   -3.8703    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907   -1.6234    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798   -1.9290    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211   -0.6389   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4086   -0.2832    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739    0.6434    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    0.3895    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    1.8902    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.6660   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    3.9479    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4688    3.4016    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    2.8739   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647    2.2801    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    4.5053    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058    5.2214    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851    3.5766    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    5.3548    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    4.5913   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    5.1186   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    3.1605   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    2.7148   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -0.3455   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.6081   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    1.6424   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5867   -3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.4937   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -1.3070   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.6089   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.4464    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.9823    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    2.6727    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    1.6679    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.1391    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    3.5025   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    3.3238    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58148  1  0
M  END


  Mrv0541 02241212572D          

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 12  7  1  0  0  0  0
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 17 19  1  1  0  0  0
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 35 42  1  1  0  0  0
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 37 38  1  1  0  0  0
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 30 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302626

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
JCLYMCVRBRHEHI-OEBCYWCUSA-N

> <FORMULA>
C51H90O7

> <MOLECULAR_WEIGHT>
815.2561

> <EXACT_MASS>
814.668655234

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
103.95697522718952

> <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 hexadecanoate

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
12.994695048666669

> <ALOGPS_LOGS>
-7.04

> <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>
235.7708

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-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 hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302626
     RDKit          3D
Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)
148152  0  0  0  0  0  0  0  0999 V2000
   15.8380   -5.6623   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9522   -4.4420    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8058   -4.0521    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9684   -2.8100    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -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
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                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

COMPND    HMDB0302626
HETATM    1  C1  UNL     1      15.838  -5.662  -0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.952  -4.442   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.806  -4.052   1.531  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.968  -2.810   1.735  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.593  -3.045   1.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.805  -1.777   1.441  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.397  -0.553   0.813  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.509   0.641   1.229  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.138   1.844   0.609  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.472   3.142   0.921  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.011   3.074   0.430  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.323   4.350   0.695  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.911   4.434   0.296  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.482   4.278  -1.098  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.609   2.987  -1.807  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.863   1.894  -1.165  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.481   1.167  -0.246  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.648   1.438  -1.303  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.588   0.710  -1.139  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.420   1.361  -1.850  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.321   0.542  -1.858  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.217   1.176  -2.367  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.223   1.247  -1.393  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.994   0.803  -1.821  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.614  -0.371  -1.163  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.954  -0.072   0.254  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.108   0.861   0.339  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.919   1.669   1.621  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.982   1.863  -0.760  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.015   2.722  -0.808  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.134   2.653   0.143  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.505   1.290   0.616  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.462   0.293   0.178  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.726  -1.071   0.724  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.146  -1.499   0.806  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.219  -0.463   0.766  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.599  -0.102   2.199  1.00  0.00           C  
HETATM   38  C34 UNL     1      -6.749   0.760   0.001  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.949   1.632   0.084  1.00  0.00           C  
HETATM   40  C36 UNL     1      -9.035   0.636  -0.204  1.00  0.00           C  
HETATM   41  C37 UNL     1      -8.395  -0.768  -0.069  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.406  -1.751   0.327  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.838  -3.111   0.505  1.00  0.00           C  
HETATM   44  C40 UNL     1     -10.491  -1.859  -0.767  1.00  0.00           C  
HETATM   45  C41 UNL     1     -11.553  -2.813  -0.480  1.00  0.00           C  
HETATM   46  C42 UNL     1     -12.366  -2.640   0.776  1.00  0.00           C  
HETATM   47  C43 UNL     1     -13.089  -1.358   0.847  1.00  0.00           C  
HETATM   48  C44 UNL     1     -13.923  -1.113   2.068  1.00  0.00           C  
HETATM   49  C45 UNL     1     -13.305  -3.820   0.900  1.00  0.00           C  
HETATM   50  C46 UNL     1     -14.278  -3.957  -0.222  1.00  0.00           C  
HETATM   51  C47 UNL     1     -13.851  -4.053   2.267  1.00  0.00           C  
HETATM   52  C48 UNL     1      -1.926   1.995  -1.740  1.00  0.00           C  
HETATM   53  C49 UNL     1       1.491   2.545  -2.969  1.00  0.00           C  
HETATM   54  O5  UNL     1       2.020   2.350  -4.241  1.00  0.00           O  
HETATM   55  C50 UNL     1       2.307   3.466  -2.146  1.00  0.00           C  
HETATM   56  O6  UNL     1       1.602   4.545  -1.606  1.00  0.00           O  
HETATM   57  C51 UNL     1       3.033   2.658  -1.102  1.00  0.00           C  
HETATM   58  O7  UNL     1       4.170   3.292  -0.709  1.00  0.00           O  
HETATM   59  H1  UNL     1      15.812  -6.163   0.975  1.00  0.00           H  
HETATM   60  H2  UNL     1      15.477  -6.299  -0.835  1.00  0.00           H  
HETATM   61  H3  UNL     1      16.866  -5.273  -0.247  1.00  0.00           H  
HETATM   62  H4  UNL     1      15.385  -3.591  -0.490  1.00  0.00           H  
HETATM   63  H5  UNL     1      13.946  -4.641  -0.381  1.00  0.00           H  
HETATM   64  H6  UNL     1      15.812  -3.800   1.949  1.00  0.00           H  
HETATM   65  H7  UNL     1      14.318  -4.893   2.057  1.00  0.00           H  
HETATM   66  H8  UNL     1      13.889  -2.559   2.811  1.00  0.00           H  
HETATM   67  H9  UNL     1      14.463  -1.922   1.274  1.00  0.00           H  
HETATM   68  H10 UNL     1      12.634  -3.151   0.062  1.00  0.00           H  
HETATM   69  H11 UNL     1      12.087  -3.870   1.656  1.00  0.00           H  
HETATM   70  H12 UNL     1      11.691  -1.623   2.553  1.00  0.00           H  
HETATM   71  H13 UNL     1      10.780  -1.929   1.039  1.00  0.00           H  
HETATM   72  H14 UNL     1      12.321  -0.639  -0.289  1.00  0.00           H  
HETATM   73  H15 UNL     1      13.409  -0.283   1.168  1.00  0.00           H  
HETATM   74  H16 UNL     1      11.574   0.643   2.353  1.00  0.00           H  
HETATM   75  H17 UNL     1      10.522   0.390   0.852  1.00  0.00           H  
HETATM   76  H18 UNL     1      13.193   1.890   0.992  1.00  0.00           H  
HETATM   77  H19 UNL     1      12.146   1.666  -0.497  1.00  0.00           H  
HETATM   78  H20 UNL     1      11.916   3.948   0.271  1.00  0.00           H  
HETATM   79  H21 UNL     1      11.469   3.402   1.978  1.00  0.00           H  
HETATM   80  H22 UNL     1      10.095   2.874  -0.627  1.00  0.00           H  
HETATM   81  H23 UNL     1       9.565   2.280   1.062  1.00  0.00           H  
HETATM   82  H24 UNL     1       9.345   4.505   1.824  1.00  0.00           H  
HETATM   83  H25 UNL     1       9.906   5.221   0.240  1.00  0.00           H  
HETATM   84  H26 UNL     1       7.385   3.577   0.873  1.00  0.00           H  
HETATM   85  H27 UNL     1       7.429   5.355   0.773  1.00  0.00           H  
HETATM   86  H28 UNL     1       6.392   4.591  -1.143  1.00  0.00           H  
HETATM   87  H29 UNL     1       7.944   5.119  -1.752  1.00  0.00           H  
HETATM   88  H30 UNL     1       7.027   3.161  -2.802  1.00  0.00           H  
HETATM   89  H31 UNL     1       8.595   2.715  -2.202  1.00  0.00           H  
HETATM   90  H32 UNL     1       4.605  -0.345  -1.582  1.00  0.00           H  
HETATM   91  H33 UNL     1       4.257   0.608  -0.069  1.00  0.00           H  
HETATM   92  H34 UNL     1       3.707   1.642  -2.853  1.00  0.00           H  
HETATM   93  H35 UNL     1       0.851   0.587  -3.258  1.00  0.00           H  
HETATM   94  H36 UNL     1      -0.844   0.494  -2.905  1.00  0.00           H  
HETATM   95  H37 UNL     1      -1.017  -1.307  -1.275  1.00  0.00           H  
HETATM   96  H38 UNL     1      -2.540  -0.609  -1.780  1.00  0.00           H  
HETATM   97  H39 UNL     1      -1.066   0.446   0.730  1.00  0.00           H  
HETATM   98  H40 UNL     1      -2.061  -0.982   0.885  1.00  0.00           H  
HETATM   99  H41 UNL     1      -2.467   2.673   1.419  1.00  0.00           H  
HETATM  100  H42 UNL     1      -3.777   1.668   2.285  1.00  0.00           H  
HETATM  101  H43 UNL     1      -2.104   1.139   2.201  1.00  0.00           H  
HETATM  102  H44 UNL     1      -4.031   3.502  -1.573  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.899   3.324   1.001  1.00  0.00           H  
HETATM  104  H46 UNL     1      -6.045   3.097  -0.344  1.00  0.00           H  
HETATM  105  H47 UNL     1      -5.603   1.204   1.713  1.00  0.00           H  
HETATM  106  H48 UNL     1      -4.645   0.191  -0.945  1.00  0.00           H  
HETATM  107  H49 UNL     1      -4.211  -1.828   0.056  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.235  -1.258   1.699  1.00  0.00           H  
HETATM  109  H51 UNL     1      -6.256  -2.030   1.806  1.00  0.00           H  
HETATM  110  H52 UNL     1      -6.325  -2.318   0.066  1.00  0.00           H  
HETATM  111  H53 UNL     1      -7.470   0.976   2.428  1.00  0.00           H  
HETATM  112  H54 UNL     1      -6.881  -0.613   2.899  1.00  0.00           H  
HETATM  113  H55 UNL     1      -8.592  -0.478   2.494  1.00  0.00           H  
HETATM  114  H56 UNL     1      -6.591   0.467  -1.054  1.00  0.00           H  
HETATM  115  H57 UNL     1      -7.898   2.365  -0.776  1.00  0.00           H  
HETATM  116  H58 UNL     1      -8.074   2.228   0.982  1.00  0.00           H  
HETATM  117  H59 UNL     1      -9.509   0.765  -1.177  1.00  0.00           H  
HETATM  118  H60 UNL     1      -9.802   0.782   0.590  1.00  0.00           H  
HETATM  119  H61 UNL     1      -8.009  -0.959  -1.117  1.00  0.00           H  
HETATM  120  H62 UNL     1      -9.875  -1.465   1.289  1.00  0.00           H  
HETATM  121  H63 UNL     1      -8.158  -3.224   1.383  1.00  0.00           H  
HETATM  122  H64 UNL     1      -8.291  -3.511  -0.368  1.00  0.00           H  
HETATM  123  H65 UNL     1      -9.682  -3.883   0.626  1.00  0.00           H  
HETATM  124  H66 UNL     1      -9.889  -2.284  -1.628  1.00  0.00           H  
HETATM  125  H67 UNL     1     -10.811  -0.862  -1.119  1.00  0.00           H  
HETATM  126  H68 UNL     1     -12.333  -2.700  -1.323  1.00  0.00           H  
HETATM  127  H69 UNL     1     -11.219  -3.853  -0.616  1.00  0.00           H  
HETATM  128  H70 UNL     1     -11.670  -2.716   1.636  1.00  0.00           H  
HETATM  129  H71 UNL     1     -13.797  -1.235  -0.035  1.00  0.00           H  
HETATM  130  H72 UNL     1     -12.430  -0.459   0.738  1.00  0.00           H  
HETATM  131  H73 UNL     1     -15.002  -1.343   1.898  1.00  0.00           H  
HETATM  132  H74 UNL     1     -13.960   0.003   2.305  1.00  0.00           H  
HETATM  133  H75 UNL     1     -13.531  -1.556   2.993  1.00  0.00           H  
HETATM  134  H76 UNL     1     -12.583  -4.717   0.740  1.00  0.00           H  
HETATM  135  H77 UNL     1     -15.296  -4.229   0.140  1.00  0.00           H  
HETATM  136  H78 UNL     1     -14.293  -3.021  -0.829  1.00  0.00           H  
HETATM  137  H79 UNL     1     -13.980  -4.747  -0.939  1.00  0.00           H  
HETATM  138  H80 UNL     1     -13.026  -3.848   2.991  1.00  0.00           H  
HETATM  139  H81 UNL     1     -14.047  -5.163   2.440  1.00  0.00           H  
HETATM  140  H82 UNL     1     -14.788  -3.567   2.514  1.00  0.00           H  
HETATM  141  H83 UNL     1      -2.324   2.157  -2.770  1.00  0.00           H  
HETATM  142  H84 UNL     1      -1.361   2.951  -1.522  1.00  0.00           H  
HETATM  143  H85 UNL     1       0.486   3.000  -3.138  1.00  0.00           H  
HETATM  144  H86 UNL     1       1.898   1.439  -4.582  1.00  0.00           H  
HETATM  145  H87 UNL     1       3.106   3.951  -2.784  1.00  0.00           H  
HETATM  146  H88 UNL     1       2.010   5.421  -1.798  1.00  0.00           H  
HETATM  147  H89 UNL     1       2.355   2.406  -0.253  1.00  0.00           H  
HETATM  148  H90 UNL     1       3.966   3.770   0.134  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   90   91
CONECT   20   21   57   92
CONECT   21   22
CONECT   22   23   53   93
CONECT   23   24
CONECT   24   25   52   94
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28   29   33
CONECT   28   99  100  101
CONECT   29   30   30   52
CONECT   30   31  102
CONECT   31   32  103  104
CONECT   32   33   38  105
CONECT   33   34  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37   38   41
CONECT   37  111  112  113
CONECT   38   39  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119
CONECT   42   43   44  120
CONECT   43  121  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47   49  128
CONECT   47   48  129  130
CONECT   48  131  132  133
CONECT   49   50   51  134
CONECT   50  135  136  137
CONECT   51  138  139  140
CONECT   52  141  142
CONECT   53   54   55  143
CONECT   54  144
CONECT   55   56   57  145
CONECT   56  146
CONECT   57   58  147
CONECT   58  148
END

HMDB0302626
     RDKit          3D
Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)
148152  0  0  0  0  0  0  0  0999 V2000
   15.8380   -5.6623   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9522   -4.4420    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8058   -4.0521    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9684   -2.8100    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5933   -3.0451    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8050   -1.7772    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3973   -0.5533    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091    0.6410    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375    1.8443    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    3.1423    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107    3.0738    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234    4.3496    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    4.4343    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    4.2783   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    2.9875   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    1.8939   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    1.1668   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    1.4379   -1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    0.7103   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    1.3607   -1.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3209    0.5422   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.1762   -2.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2235    1.2470   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.8025   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6144   -0.3710   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.0724    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.8608    0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9190    1.6689    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.8627   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    2.7221   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    2.6529    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.2899    0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4620    0.2933    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -1.0709    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -1.4986    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -0.4633    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5990   -0.1024    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493    0.7599    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9491    1.6324    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0350    0.6357   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953   -0.7684   -0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4059   -1.7508    0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8376   -3.1108    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4908   -1.8591   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5529   -2.8132   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3656   -2.6397    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0891   -1.3576    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9228   -1.1129    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3049   -3.8199    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2783   -3.9571   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8509   -4.0533    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.9945   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.5449   -2.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0197    2.3502   -4.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    3.4665   -2.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017    4.5447   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    2.6578   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1701    3.2924   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8118   -6.1625    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772   -6.2988   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663   -5.2735   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -3.5913   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9455   -4.6408   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8115   -3.7999    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3179   -4.8929    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8892   -2.5585    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4632   -1.9222    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343   -3.1515    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   -3.8703    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907   -1.6234    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798   -1.9290    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211   -0.6389   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4086   -0.2832    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739    0.6434    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    0.3895    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    1.8902    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.6660   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    3.9479    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4688    3.4016    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    2.8739   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647    2.2801    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    4.5053    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058    5.2214    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851    3.5766    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    5.3548    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    4.5913   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    5.1186   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    3.1605   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    2.7148   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -0.3455   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.6081   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    1.6424   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5867   -3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.4937   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -1.3070   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.6089   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.4464    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.9823    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    2.6727    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    1.6679    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.1391    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    3.5025   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    3.3238    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    3.0970   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    1.2045    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.1909   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.8280    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.2576    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -2.0300    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249   -2.3180    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703    0.9758    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -0.6132    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5921   -0.4785    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906    0.4670   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978    2.3654   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5095    0.7654   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2910   -3.5106   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8893   -2.2839   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3547    2.4062   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    3.7702    0.1335 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
Sitosterol 3-O-(6'-O-palmitoyl-b-D-glucoside)	Generator
Sitosterol 3-O-(6'-O-palmitoyl-β-D-glucoside)	Generator

Chemical Formula

C₅₁H₉₀O₇

Average Molecular Weight

815.2561

Monoisotopic Molecular Weight

814.668655234

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 hexadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=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/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1

InChI Key

JCLYMCVRBRHEHI-OEBCYWCUSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fig (FooDB: FOOD00081)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.46	ALOGPS
logP	12.99	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	235.77 m³·mol⁻¹	ChemAxon
Polarizability	103.96 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	289.222	32859911
AllCCS	[M+H-H2O]+	289.368	32859911
AllCCS	[M+Na]+	289.004	32859911
AllCCS	[M+NH4]+	289.057	32859911
AllCCS	[M-H]-	237.662	32859911
AllCCS	[M+Na-2H]-	244.527	32859911
AllCCS	[M+HCOO]-	252.064	32859911
DeepCCS	[M+H]+	309.058	30932474
DeepCCS	[M-H]-	307.334	30932474
DeepCCS	[M-2H]-	341.52	30932474
DeepCCS	[M+Na]+	315.387	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 10V, Positive-QTOF	splash10-014j-1158930440-51dd86227ece31d3028c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 20V, Positive-QTOF	splash10-014j-4358900100-7cf2dd50912c8d8daeec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 40V, Positive-QTOF	splash10-00kk-7976300000-21cb6e584817e32618a9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 10V, Negative-QTOF	splash10-08g0-0093310030-72a434807303fccdaff6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 20V, Negative-QTOF	splash10-08fr-0092600000-51666f290357159c836a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 40V, Negative-QTOF	splash10-08fr-4087900000-00e317c10ed5b79b200c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 10V, Positive-QTOF	splash10-014i-9122202370-4b59af9533a7f7052a99	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 20V, Positive-QTOF	splash10-052f-9024000000-6f058da0fc716caefb2c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 40V, Positive-QTOF	splash10-052f-9100000000-d2f387c198ab42b24cfc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 10V, Negative-QTOF	splash10-03di-0000320090-2b0a5837f130ce6ccfa6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 20V, Negative-QTOF	splash10-03di-5042881290-bc401d6067c41afa430f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) 40V, Negative-QTOF	splash10-0bt9-9132500100-05267f9373fa7ff742f3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005452

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) (HMDB0302626)

MOL for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

3D MOL for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

3D SDF for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

3D-SDF for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

PDB for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

3D PDB for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

SMILES for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

INCHI for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

Structure for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

3D Structure for HMDB0302626 (Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra