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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:40:09 UTC

Update Date

2021-09-23 21:40:12 UTC

HMDB ID

HMDB0302908

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sitosterol beta-D-glucoside

Description

Sitosterol beta-d-glucoside belongs to stigmastanes and derivatives class of compounds. Those 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 beta-d-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol beta-d-glucoside can be found in pomegranate, which makes sitosterol beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223332D          

 41 45  0  0  0  0            999 V2000
    0.6454    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0302908
     RDKit          3D
Sitosterol beta-D-glucoside
103107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241223332D          

 41 45  0  0  0  0            999 V2000
    0.6454    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -0.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -3.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -4.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  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 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h20-33,36-39H,7-19H2,1-6H3

> <INCHI_KEY>
YITHQYDRZAVJHB-UHFFFAOYSA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.8632

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4790090583296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
6.479220627666668

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200095771124033

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576079649135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541525649

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
161.3294

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302908
     RDKit          3D
Sitosterol beta-D-glucoside
103107  0  0  0  0  0  0  0  0999 V2000
   -8.5054    0.9340   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -0.3948   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -0.8312    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    0.0955    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    0.2016    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    1.1209    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    2.4735    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.4176    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    2.0670   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.8071   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.2355   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.6908   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1452   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.0934   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -0.7888   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.3213   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -0.9143    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -0.3173    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.2603   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622   -1.2943    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -0.1657    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    0.6258    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    1.7930    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0236    0.7489   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    1.7285   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    0.0584   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5639    1.0057   -2.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -1.0597   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527   -2.2567   -1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.5712    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.1668    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -0.6311    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -2.0114    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.0656    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -1.0773    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.3313    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    0.3151   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.6039   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7141   -1.2582    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3007   -1.6907    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7909   -0.2346    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065    0.8059   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    1.5849   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6578    1.4883   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087   -1.1599   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -0.3922   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360   -1.7966   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -0.2370    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.1309    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314    0.6447   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.8594    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    0.8670    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    3.3182    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    2.6077   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    2.5398    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.2010    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7119   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    3.1821   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.7709   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.1490   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    2.0659    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.5821   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.1894   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.2500   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.5686   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.9858   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.8784   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -0.6640   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.8036   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.9842    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -2.2533   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992   -0.4043    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    0.8285    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523    0.0068    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    1.5391    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    1.3482   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9286    2.0957   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -0.2400   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.5597   -3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   -0.9282   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9348   -2.7795   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4499    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.1277    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.1751    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    1.1794    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.9023    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.5357    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.6514    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.6879    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -1.7980    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.6249    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.4264    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -1.0754    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.8591   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -0.2380   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.5827   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997   -2.1663    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5473   -0.6976    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39 40  1  0
 39 41  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 41103  1  0
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       1.205   4.808   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.041   3.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.291   4.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.626   3.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.623   1.736   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.960   0.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.955   2.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.954   6.361   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.986   5.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.506   3.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.409   2.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.509   1.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.043   1.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.289   0.966   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.291  -0.576   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.623  -1.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.958  -0.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.290  -1.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.624  -0.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.622   0.969   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.293   1.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.472   5.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.558   4.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.046   4.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.447   6.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.358   7.501   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.956  -1.344   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.737   2.350   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.137   3.838   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.623   4.238   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.956  -2.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.622  -3.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.622  -5.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.954  -5.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.289  -5.188   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.289  -3.646   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.290  -2.883   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.287  -5.956   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.956  -7.501   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.623  -5.961   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.623  -7.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   17   21                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   22                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14    5   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    6   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21    6   20                                                       
CONECT   22    9   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   19   31                                                       
CONECT   28   29                                                            
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   36                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   31   35                                                       
CONECT   37   32                                                            
CONECT   38   33                                                            
CONECT   39   34                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0302908
HETATM    1  C1  UNL     1      -8.505   0.934  -1.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.857  -0.395  -1.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.534  -0.831   0.096  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.606   0.095   0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.260   0.202   0.056  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.341   1.121   0.776  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.109   2.473   0.818  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.070   1.418   0.137  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.084   2.067  -1.218  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.684   1.807  -1.808  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.970   1.235  -0.618  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.359   0.691  -0.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.660  -0.145  -1.987  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.196  -0.093  -2.112  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.819  -0.789  -0.929  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.278  -0.321  -0.932  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.084  -0.914   0.175  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.358  -0.317   0.092  1.00  0.00           O  
HETATM   19  C18 UNL     1       7.357  -1.260  -0.137  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.262  -1.294   0.905  1.00  0.00           O  
HETATM   21  C19 UNL     1       9.034  -0.166   1.030  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.491   0.626   2.224  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.223   1.793   2.420  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.024   0.749  -0.146  1.00  0.00           C  
HETATM   25  O4  UNL     1       8.009   1.728  -0.046  1.00  0.00           O  
HETATM   26  C22 UNL     1       9.007   0.058  -1.476  1.00  0.00           C  
HETATM   27  O5  UNL     1       8.564   1.006  -2.429  1.00  0.00           O  
HETATM   28  C23 UNL     1       8.022  -1.060  -1.480  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.653  -2.257  -1.807  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.408  -0.571   1.483  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.107   0.167   1.278  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.153  -0.631   0.369  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.103  -2.011   1.050  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.801  -0.066   0.434  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.290  -1.077   0.816  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.568  -0.331   1.137  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.066   0.315  -0.092  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.581  -0.604  -1.141  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.714  -1.258   0.921  1.00  0.00           C  
HETATM   40  C34 UNL     1      -8.301  -1.691   2.314  1.00  0.00           C  
HETATM   41  C35 UNL     1      -9.791  -0.235   1.073  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.506   0.806  -1.893  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.958   1.585  -2.185  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.658   1.488  -0.487  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.509  -1.160  -1.817  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.935  -0.392  -1.949  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.936  -1.797  -0.041  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.392  -0.237   1.853  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.979   1.131   0.883  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.531   0.645  -0.919  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.933  -0.859   0.009  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.265   0.867   1.873  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.375   3.318   0.859  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.679   2.608  -0.124  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.756   2.540   1.697  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.492   2.201   0.779  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.819   1.712  -1.924  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.255   3.182  -1.138  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.257   2.771  -2.080  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.722   1.149  -2.674  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.911   2.066   0.135  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.064   1.582  -0.832  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.237   0.189  -2.933  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.498  -1.250  -1.795  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.522  -0.569  -3.046  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.462   0.986  -2.079  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.885  -1.878  -1.229  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.706  -0.664  -1.899  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.321   0.804  -0.900  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.228  -1.984   0.030  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.865  -2.253  -0.188  1.00  0.00           H  
HETATM   72  H31 UNL     1      10.099  -0.404   1.306  1.00  0.00           H  
HETATM   73  H32 UNL     1       7.410   0.828   2.019  1.00  0.00           H  
HETATM   74  H33 UNL     1       8.552   0.007   3.141  1.00  0.00           H  
HETATM   75  H34 UNL     1      10.178   1.539   2.325  1.00  0.00           H  
HETATM   76  H35 UNL     1       9.981   1.348  -0.112  1.00  0.00           H  
HETATM   77  H36 UNL     1       7.929   2.096  -0.978  1.00  0.00           H  
HETATM   78  H37 UNL     1      10.021  -0.240  -1.819  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.351   0.560  -3.296  1.00  0.00           H  
HETATM   80  H39 UNL     1       7.193  -0.928  -2.220  1.00  0.00           H  
HETATM   81  H40 UNL     1       8.935  -2.780  -1.024  1.00  0.00           H  
HETATM   82  H41 UNL     1       4.282  -1.450   2.144  1.00  0.00           H  
HETATM   83  H42 UNL     1       5.077   0.128   2.027  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.588   0.175   2.275  1.00  0.00           H  
HETATM   85  H44 UNL     1       3.265   1.179   0.914  1.00  0.00           H  
HETATM   86  H45 UNL     1       1.969  -1.902   2.148  1.00  0.00           H  
HETATM   87  H46 UNL     1       3.071  -2.536   0.914  1.00  0.00           H  
HETATM   88  H47 UNL     1       1.338  -2.651   0.575  1.00  0.00           H  
HETATM   89  H48 UNL     1       0.754   0.688   1.262  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.467  -1.798   0.009  1.00  0.00           H  
HETATM   91  H50 UNL     1      -0.004  -1.625   1.713  1.00  0.00           H  
HETATM   92  H51 UNL     1      -1.359   0.426   1.911  1.00  0.00           H  
HETATM   93  H52 UNL     1      -2.314  -1.075   1.481  1.00  0.00           H  
HETATM   94  H53 UNL     1      -1.829  -0.859  -1.924  1.00  0.00           H  
HETATM   95  H54 UNL     1      -3.451  -0.238  -1.663  1.00  0.00           H  
HETATM   96  H55 UNL     1      -2.811  -1.583  -0.676  1.00  0.00           H  
HETATM   97  H56 UNL     1      -9.200  -2.166   0.464  1.00  0.00           H  
HETATM   98  H57 UNL     1      -8.279  -0.811   3.016  1.00  0.00           H  
HETATM   99  H58 UNL     1      -7.357  -2.261   2.325  1.00  0.00           H  
HETATM  100  H59 UNL     1      -9.092  -2.358   2.714  1.00  0.00           H  
HETATM  101  H60 UNL     1     -10.379  -0.047   0.153  1.00  0.00           H  
HETATM  102  H61 UNL     1      -9.470   0.683   1.603  1.00  0.00           H  
HETATM  103  H62 UNL     1     -10.547  -0.698   1.780  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   39   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    8   52
CONECT    7   53   54   55
CONECT    8    9   37   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   37   61
CONECT   12   13   34   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   32   67
CONECT   16   17   68   69
CONECT   17   18   30   70
CONECT   18   19
CONECT   19   20   28   71
CONECT   20   21
CONECT   21   22   24   72
CONECT   22   23   73   74
CONECT   23   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   28   78
CONECT   27   79
CONECT   28   29   80
CONECT   29   81
CONECT   30   31   82   83
CONECT   31   32   84   85
CONECT   32   33   34
CONECT   33   86   87   88
CONECT   34   35   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38
CONECT   38   94   95   96
CONECT   39   40   41   97
CONECT   40   98   99  100
CONECT   41  101  102  103
END

HMDB0302908
     RDKit          3D
Sitosterol beta-D-glucoside
103107  0  0  0  0  0  0  0  0999 V2000
   -8.5054    0.9340   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -0.3948   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -0.8312    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    0.0955    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    0.2016    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    1.1209    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    2.4735    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.4176    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    2.0670   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.8071   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.2355   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.6908   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1452   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.0934   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3577   -0.3173    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sitosterol b-D-glucoside	Generator
Sitosterol β-D-glucoside	Generator

Chemical Formula

C₃₅H₆₂O₆

Average Molecular Weight

578.8632

Monoisotopic Molecular Weight

578.454639716

IUPAC Name

2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

InChI Identifier

InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h20-33,36-39H,7-19H2,1-6H3

InChI Key

YITHQYDRZAVJHB-UHFFFAOYSA-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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pomegranate (FooDB: FOOD00151)

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	5.65	ALOGPS
logP	6.48	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	161.33 m³·mol⁻¹	ChemAxon
Polarizability	70.48 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]+	240.898	32859911
AllCCS	[M+H-H2O]+	240.003	32859911
AllCCS	[M+Na]+	241.925	32859911
AllCCS	[M+NH4]+	241.7	32859911
AllCCS	[M-H]-	213.123	32859911
AllCCS	[M+Na-2H]-	217.381	32859911
AllCCS	[M+HCOO]-	222.184	32859911
DeepCCS	[M-2H]-	267.477	30932474
DeepCCS	[M+Na]+	243.019	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 beta-D-glucoside 10V, Negative-QTOF	splash10-00or-1202590000-7b2e267d7305807cfcfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 20V, Negative-QTOF	splash10-014i-1203920000-517a6fdda067ca1c5bd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 40V, Negative-QTOF	splash10-014j-6009500000-a6b0a9c4f73cc7e714eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 10V, Negative-QTOF	splash10-004i-0000090000-f8c4532ee35565c93c15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 20V, Negative-QTOF	splash10-004i-3000390000-82d873c3cf2561523cc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 40V, Negative-QTOF	splash10-0a4i-9101210000-49c6219a8eaa7e104270	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 10V, Positive-QTOF	splash10-02vj-1106790000-ca3ea91d96699254f5ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 20V, Positive-QTOF	splash10-014j-3319610000-dece86327e9922a13998	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 40V, Positive-QTOF	splash10-00kb-5559200000-b33f6823d043cc20698b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 10V, Positive-QTOF	splash10-004i-2100190000-2aba5ec0dfdd410ede17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 20V, Positive-QTOF	splash10-004i-9113440000-1c18083b98013a02b134	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitosterol beta-D-glucoside 40V, Positive-QTOF	splash10-0a6r-8110900000-e7c18a90cbd3300b701c	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

FDB006812

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

76130612

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 beta-D-glucoside (HMDB0302908)

MOL for HMDB0302908 (Sitosterol beta-D-glucoside)

3D MOL for HMDB0302908 (Sitosterol beta-D-glucoside)

3D SDF for HMDB0302908 (Sitosterol beta-D-glucoside)

3D-SDF for HMDB0302908 (Sitosterol beta-D-glucoside)

PDB for HMDB0302908 (Sitosterol beta-D-glucoside)

3D PDB for HMDB0302908 (Sitosterol beta-D-glucoside)

SMILES for HMDB0302908 (Sitosterol beta-D-glucoside)

INCHI for HMDB0302908 (Sitosterol beta-D-glucoside)

Structure for HMDB0302908 (Sitosterol beta-D-glucoside)

3D Structure for HMDB0302908 (Sitosterol beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra