Hmdb loader

Showing metabocard for beta-Sitosterol 3-O-beta-D-galactopyranoside (HMDB0033949)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:23 UTC
Update Date2022-03-07 02:53:55 UTC
HMDB IDHMDB0033949
Secondary Accession Numbers
  • HMDB33949
Metabolite Identification
Common Namebeta-Sitosterol 3-O-beta-D-galactopyranoside
Descriptionbeta-Sitosterol 3-O-beta-D-galactopyranoside 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. Based on a literature review a significant number of articles have been published on beta-Sitosterol 3-O-beta-D-galactopyranoside.
Structure
Data?1563862486
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

HMDB0033949
     RDKit          3D
beta-Sitosterol 3-O-beta-D-galactopyranoside
101105  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
    1.7116    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5158   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.6967    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  7  1  0  0  0  0
  2 10  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 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033949

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3

> <INCHI_KEY>
NPJICTMALKLTFW-UHFFFAOYSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.8473

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13425737444298

> <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]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.073641146333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
162.17940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

HMDB0033949
     RDKit          3D
beta-Sitosterol 3-O-beta-D-galactopyranoside
101105  0  0  0  0  0  0  0  0999 V2000
   -8.8415    0.7407    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184    0.2431    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.4818    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    0.3177    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.5643    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622    1.2495   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    2.5914   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    0.2707   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.0785   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.6603   -2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.2705   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.3182   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.7266   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.7554   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7023   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.7842   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.2163   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -0.3700   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -0.0737    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    0.9513    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.7106    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    1.8456    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966    3.0863    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889   -0.5626    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9725   -0.3447   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466   -1.6567    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -1.4950   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -1.3347    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052   -1.1901    2.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.5115   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.2815    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.3870   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.3000   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.1670    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.9182    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.9270    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.4752    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.9007    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.8408    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6538   -1.8582    2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789   -2.8173    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157    1.5848    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.0193    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1804    1.2427    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958    1.0967   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8485   -0.4334    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.7081   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    0.6729    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.3011    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    2.0757    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    2.2808    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    0.8440   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    2.5079   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    3.0440   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    3.3133   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -0.7057   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.0023   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    0.5778   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    1.4261   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.1532   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    2.3408   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.2370    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    1.1752   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.7965   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    2.5981   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.8173   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    0.7167   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.1433    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.2460    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    0.7721    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    1.7765   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8024    1.6475    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598    3.0352    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3087   -0.9299    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7668   -2.1583    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -1.8617    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -2.2345    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.9446   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.2828    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.8654    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -2.2172   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.8441   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.7334   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.5381    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.9802    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.9175    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.4855    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -1.4566   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.9120    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6176    0.0925    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2254   -2.6733    3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7566   -2.6188    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -3.8457    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 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
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END
Download

PDB for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

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       3.195   1.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.036   0.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.702   1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.368   0.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.368  -1.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.702  -2.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.036  -1.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.498  -1.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.404  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.498   0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.885   3.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.975   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.481   2.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.569   1.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.054   1.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.454   3.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.364   4.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.702  -3.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.368  -4.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.963  -3.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.297  -4.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.629  -3.612   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.629  -2.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.297  -1.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.963  -2.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.963  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.630   1.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.145   0.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.745  -0.769   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.963  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.297  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.628  -4.382   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.962  -3.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.962  -2.070   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.296  -1.301   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.628   0.236   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.628  -1.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.297  -2.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.296  -4.382   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.630  -3.612   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.963  -1.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   12                                                  
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    5   20   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   15   27   29                                                  
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   31   37   41                                                  
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END
Download

3D PDB for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

COMPND    HMDB0033949
HETATM    1  C1  UNL     1      -8.841   0.741   1.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.118   0.243   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.842  -0.482   0.927  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.791   0.318   1.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.374   1.564   0.886  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.762   1.250  -0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.442   2.591  -1.084  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.670   0.271  -0.478  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.277   0.079  -1.956  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.907   0.660  -2.132  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.527   1.270  -0.802  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.080   1.318  -0.533  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.593   1.727  -1.848  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.049   1.755  -1.703  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.641   0.702  -1.101  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.097   0.784  -0.984  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.652  -0.216  -0.054  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.036  -0.370  -0.163  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.746  -0.074   0.968  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.624   0.951   0.675  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.944   0.711   0.932  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.739   1.846   0.269  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.397   3.086   0.758  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.489  -0.563   0.315  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.973  -0.345  -0.952  1.00  0.00           O  
HETATM   26  C22 UNL     1       8.447  -1.657   0.268  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.710  -1.495  -0.923  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.471  -1.335   1.403  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.105  -1.190   2.618  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.925  -1.511  -0.168  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.515  -1.281   0.349  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.749  -0.387  -0.646  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.337  -1.300  -1.772  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.573   0.167   0.139  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.318  -0.918   0.617  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.713  -0.927   0.143  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.376   0.475   0.144  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.262   0.901   1.562  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.992  -1.841   1.556  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.654  -1.858   2.891  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.679  -2.817   0.607  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.516   1.585   1.533  1.00  0.00           H  
HETATM   43  H2  UNL     1      -9.547   0.019   2.334  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.180   1.243   2.626  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.996   1.097  -0.034  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.848  -0.433   0.135  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.435  -0.708  -0.118  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.134   0.673   2.640  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.892  -0.301   1.810  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.367   2.076   0.654  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.840   2.281   1.493  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.584   0.844  -1.070  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.953   2.508  -2.071  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.456   3.044  -1.319  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.003   3.313  -0.390  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.085  -0.706  -0.153  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.290  -1.002  -2.222  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.989   0.578  -2.635  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.875   1.426  -2.964  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.242  -0.153  -2.463  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.887   2.341  -0.885  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.099   2.237   0.115  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.253   1.175  -2.715  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.268   2.797  -2.037  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.665   2.598  -2.065  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.308   1.817  -0.559  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.504   0.717  -2.021  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.484   0.143   1.004  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.093   0.246   1.804  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.212   0.772   2.020  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.658   1.776  -0.840  1.00  0.00           H  
HETATM   72  H31 UNL     1      10.802   1.648   0.521  1.00  0.00           H  
HETATM   73  H32 UNL     1       9.460   3.035   1.749  1.00  0.00           H  
HETATM   74  H33 UNL     1      10.309  -0.930   0.943  1.00  0.00           H  
HETATM   75  H34 UNL     1       9.221  -0.151  -1.591  1.00  0.00           H  
HETATM   76  H35 UNL     1       8.838  -2.666   0.379  1.00  0.00           H  
HETATM   77  H36 UNL     1       8.174  -1.910  -1.689  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.767  -2.158   1.461  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.835  -1.862   2.660  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.397  -2.234   0.541  1.00  0.00           H  
HETATM   81  H40 UNL     1       3.936  -1.945  -1.167  1.00  0.00           H  
HETATM   82  H41 UNL     1       2.049  -2.283   0.373  1.00  0.00           H  
HETATM   83  H42 UNL     1       2.536  -0.865   1.351  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.006  -2.217  -1.812  1.00  0.00           H  
HETATM   85  H44 UNL     1       1.500  -0.844  -2.787  1.00  0.00           H  
HETATM   86  H45 UNL     1       0.327  -1.733  -1.646  1.00  0.00           H  
HETATM   87  H46 UNL     1       1.115   0.538   1.079  1.00  0.00           H  
HETATM   88  H47 UNL     1      -0.359  -0.980   1.753  1.00  0.00           H  
HETATM   89  H48 UNL     1       0.097  -1.918   0.347  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.359  -1.485   0.888  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.896  -1.457  -0.814  1.00  0.00           H  
HETATM   92  H51 UNL     1      -2.559   1.912   1.816  1.00  0.00           H  
HETATM   93  H52 UNL     1      -1.136   0.902   1.770  1.00  0.00           H  
HETATM   94  H53 UNL     1      -2.618   0.092   2.215  1.00  0.00           H  
HETATM   95  H54 UNL     1      -5.967  -2.296   1.712  1.00  0.00           H  
HETATM   96  H55 UNL     1      -7.225  -2.673   3.553  1.00  0.00           H  
HETATM   97  H56 UNL     1      -7.649  -0.922   3.448  1.00  0.00           H  
HETATM   98  H57 UNL     1      -8.731  -2.170   2.779  1.00  0.00           H  
HETATM   99  H58 UNL     1      -7.173  -2.809  -0.381  1.00  0.00           H  
HETATM  100  H59 UNL     1      -8.757  -2.619   0.555  1.00  0.00           H  
HETATM  101  H60 UNL     1      -7.545  -3.846   1.009  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   15   65
CONECT   15   16   32
CONECT   16   17   66   67
CONECT   17   18   30   68
CONECT   18   19
CONECT   19   20   28   69
CONECT   20   21
CONECT   21   22   24   70
CONECT   22   23   71   72
CONECT   23   73
CONECT   24   25   26   74
CONECT   25   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   78
CONECT   29   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   34
CONECT   33   84   85   86
CONECT   34   35   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38
CONECT   38   92   93   94
CONECT   39   40   41   95
CONECT   40   96   97   98
CONECT   41   99  100  101
END
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SMILES for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C
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INCHI for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

InChI=1S/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-Sitosterol 3-O-b-D-galactopyranosideGenerator
Β-sitosterol 3-O-β-D-galactopyranosideGenerator
Chemical FormulaC35H60O6
Average Molecular Weight576.8473
Monoisotopic Molecular Weight576.438989652
IUPAC Name2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number55057-29-9
SMILES
CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C
InChI Identifier
InChI=1S/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3
InChI KeyNPJICTMALKLTFW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
  • Triterpenoid
  • Stigmastane-skeleton
  • Steroidal glycoside
  • Delta-5-steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point275 - 277 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP5.71ALOGPS
logP6.07ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity162.18 m³·mol⁻¹ChemAxon
Polarizability70.13 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+231.78631661259
DarkChem[M-H]-225.62131661259
DeepCCS[M-2H]-266.82930932474
DeepCCS[M+Na]+242.25430932474
AllCCS[M+H]+240.932859911
AllCCS[M+H-H2O]+239.932859911
AllCCS[M+NH4]+241.732859911
AllCCS[M+Na]+242.032859911
AllCCS[M-H]-215.232859911
AllCCS[M+Na-2H]-219.332859911
AllCCS[M+HCOO]-224.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.61 minutes32390414
Predicted by Siyang on May 30, 202221.5654 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid63.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Sitosterol 3-O-beta-D-galactopyranosideCCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C2970.1Standard polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranosideCCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C4078.5Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranosideCCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C4503.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4639.8Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4370.5Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4631.2Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4318.9Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4609.5Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4334.8Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4617.7Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4322.9Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4549.2Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4420.8Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4513.9Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4452.9Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4542.7Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4422.5Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4517.1Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4397.3Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #5CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4517.2Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #5CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4416.6Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #6CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4517.9Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #6CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4386.5Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4440.4Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4471.4Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4421.4Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4507.3Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4425.3Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4473.5Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4453.6Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4420.2Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,4TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4404.7Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,4TMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4505.8Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4844.1Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4640.6Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4844.7Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4586.2Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4824.2Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4602.1Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4832.3Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4591.1Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4981.5Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #1CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4913.7Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4942.9Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #2CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4929.9Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4971.1Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #3CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4918.0Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4943.8Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #4CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4874.7Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #5CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4946.3Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #5CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4903.4Standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #6CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4943.1Semi standard non polar33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #6CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4866.2Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012161
KNApSAcK IDNot Available
Chemspider ID261366
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14135678
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.