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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:05 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030151

Secondary Accession Numbers

HMDB30151

Metabolite Identification

Common Name

beta-Sitosterol acetate

Description

beta-Sitosterol acetate, also known as b-sitosterol acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on beta-Sitosterol acetate.

Structure

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


  Mrv0541 02241219182D          

 33 36  0  0  0  0            999 V2000
    0.5776    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1178   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -0.8249    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
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 12 13  1  0  0  0  0
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 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
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0030151
     RDKit          3D
beta-Sitosterol acetate
 85 88  0  0  0  0  0  0  0  0999 V2000
   -5.3825    2.5583   -2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.3540   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8359   -0.8853    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4694   -0.2061   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  8  1  0
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 33 85  1  0
M  END


  Mrv0541 02241219182D          

 33 36  0  0  0  0            999 V2000
    0.5776    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 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
 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
 20 21  1  0  0  0  0
 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 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030151

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3

> <INCHI_KEY>
PBWOIPCULUXTNY-UHFFFAOYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.7434

> <EXACT_MASS>
456.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.37616550001651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
8.285602202333337

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003272146910708

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
138.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030151
     RDKit          3D
beta-Sitosterol acetate
 85 88  0  0  0  0  0  0  0  0999 V2000
   -5.3825    2.5583   -2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.3540   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.4404   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.3067    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.2475    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.8853    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343   -0.6276    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.9300    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.1103    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -2.6865    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.8396    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7447    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.3314    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.6612    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.1640    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.8168    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    0.6283   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -0.0589   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    0.4869   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   -0.2320   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    1.6330   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.2061   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.0773   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.5154   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.0443   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.2196    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.1928   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -0.0647   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2306    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.2897   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897    1.4408   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.2049   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485    1.5478    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    3.4792   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320    2.3783   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.7484   -3.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    1.3485   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    0.4498   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    2.4035   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.4502    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.6319   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.1628   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.1863    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8771    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.4369    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -0.9645    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.2283    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.0386    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.8154    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.8874    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -3.7670    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -2.6228    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.5062   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.2050    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -2.4440    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.3010    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -0.8296    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.9005    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    0.4843    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    1.5927   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752   -0.7886   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.4539   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   -0.9492    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -1.2871   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    0.0325   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.1052   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.4875   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.2964   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.4301   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.5740    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.2208    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.5595   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.1659   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    0.9136   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.0440   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -3.2871   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -2.1359   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -2.2576   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652    2.3386   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074    0.0082   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5217    0.2998   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -0.6687   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    1.8300    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328    0.5327    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    2.2918    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 12  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  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       1.078   2.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.078   0.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.155   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   0.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540  -0.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.155  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.078  -0.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.618  -1.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.542  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.618   1.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.618   3.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.390   2.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.930   2.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.702   1.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.242   1.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.010   2.467   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.242   3.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.155  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.540  -3.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.928  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.158  -3.851   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.547  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.547  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.158  -0.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.928  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.928  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.553  -0.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.010  -0.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.242  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.932  -3.851   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.165  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.553  -3.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.165  -1.540   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   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0030151
HETATM    1  C1  UNL     1      -5.382   2.558  -2.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.808   1.354  -2.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.291   1.440  -0.748  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.807   0.307   0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.294   0.248   0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.836  -0.885   1.094  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.434  -0.628   2.477  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.344  -0.930   1.278  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.054  -2.110   2.178  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.275  -2.687   1.781  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.709  -1.840   0.604  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.665  -0.745   1.118  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.747  -1.331   1.950  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.066  -0.661   1.822  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.357   0.164   0.845  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.716   0.817   0.761  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.292   0.628  -0.625  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.542  -0.059  -0.424  1.00  0.00           O  
HETATM   19  C18 UNL     1       8.762   0.487  -0.790  1.00  0.00           C  
HETATM   20  C19 UNL     1      10.035  -0.232  -0.576  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.729   1.633  -1.318  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.469  -0.206  -1.523  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.003  -0.077  -1.496  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.439   0.515  -0.225  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.566   2.044  -0.423  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.038   0.220   0.068  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.255  -0.193  -1.202  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.201  -0.065  -0.803  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.557  -1.231   0.051  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.193  -2.290  -0.820  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.790   1.441  -0.744  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.396   0.205  -1.357  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.349   1.548   0.670  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.342   3.479  -2.311  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.432   2.378  -3.217  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.771   2.748  -3.848  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.698   1.349  -2.264  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.160   0.450  -2.697  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.959   2.403  -0.277  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.259   0.450   1.121  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.231  -0.632  -0.285  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.933   0.163  -0.821  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.943   1.186   0.636  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.203  -1.877   0.779  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.333   0.437   2.773  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.513  -0.964   2.499  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.935  -1.228   3.260  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.016   0.039   1.706  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.983  -1.815   3.245  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.828  -2.887   2.009  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.179  -3.767   1.470  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.012  -2.623   2.579  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.164  -2.506  -0.118  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.987  -0.205   1.862  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.871  -2.444   1.769  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.511  -1.301   3.056  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.870  -0.830   2.552  1.00  0.00           H  
HETATM   58  H25 UNL     1       5.540   1.901   0.897  1.00  0.00           H  
HETATM   59  H26 UNL     1       6.386   0.484   1.566  1.00  0.00           H  
HETATM   60  H27 UNL     1       6.582   1.593  -1.099  1.00  0.00           H  
HETATM   61  H28 UNL     1      10.275  -0.789  -1.520  1.00  0.00           H  
HETATM   62  H29 UNL     1      10.888   0.454  -0.410  1.00  0.00           H  
HETATM   63  H30 UNL     1       9.976  -0.949   0.268  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.790  -1.287  -1.416  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.799   0.033  -2.581  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.562  -1.105  -1.589  1.00  0.00           H  
HETATM   67  H34 UNL     1       3.592   0.488  -2.380  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.315   2.296  -1.190  1.00  0.00           H  
HETATM   69  H36 UNL     1       2.592   2.430  -0.852  1.00  0.00           H  
HETATM   70  H37 UNL     1       3.668   2.574   0.535  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.528   1.221   0.300  1.00  0.00           H  
HETATM   72  H39 UNL     1       1.505   0.560  -1.991  1.00  0.00           H  
HETATM   73  H40 UNL     1       1.542  -1.166  -1.580  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.295   0.914  -0.278  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.762  -0.044  -1.777  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.019  -3.287  -0.397  1.00  0.00           H  
HETATM   77  H44 UNL     1      -2.251  -2.136  -1.012  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.636  -2.258  -1.799  1.00  0.00           H  
HETATM   79  H46 UNL     1      -7.165   2.339  -1.314  1.00  0.00           H  
HETATM   80  H47 UNL     1      -7.107   0.008  -2.389  1.00  0.00           H  
HETATM   81  H48 UNL     1      -8.522   0.300  -1.362  1.00  0.00           H  
HETATM   82  H49 UNL     1      -7.222  -0.669  -0.666  1.00  0.00           H  
HETATM   83  H50 UNL     1      -8.420   1.830   0.557  1.00  0.00           H  
HETATM   84  H51 UNL     1      -7.333   0.533   1.116  1.00  0.00           H  
HETATM   85  H52 UNL     1      -6.792   2.292   1.268  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   31   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    8   44
CONECT    7   45   46   47
CONECT    8    9   29   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   29   53
CONECT   12   13   26   54
CONECT   13   14   55   56
CONECT   14   15   15   57
CONECT   15   16   24
CONECT   16   17   58   59
CONECT   17   18   22   60
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
CONECT   31   32   33   79
CONECT   32   80   81   82
CONECT   33   83   84   85
END

HMDB0030151
     RDKit          3D
beta-Sitosterol acetate
 85 88  0  0  0  0  0  0  0  0999 V2000
   -5.3825    2.5583   -2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.3540   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.4404   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.3067    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.2475    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.8853    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343   -0.6276    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.9300    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.1103    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -2.6865    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.8396    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7447    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.3314    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.6612    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.1640    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.8168    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    0.6283   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -0.0589   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    0.4869   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   -0.2320   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    1.6330   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.2061   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.0773   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.5154   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.0443   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.2196    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.1928   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -0.0647   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2306    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.2897   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897    1.4408   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.2049   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485    1.5478    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    3.4792   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320    2.3783   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.7484   -3.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    1.3485   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    0.4498   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    2.4035   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.4502    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.6319   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.1628   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.1863    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.8771    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.4369    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -0.9645    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.2283    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.0386    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.8154    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.8874    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -3.7670    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -2.6228    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.5062   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.2050    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -2.4440    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.3010    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -0.8296    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.9005    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    0.4843    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    1.5927   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752   -0.7886   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.4539   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   -0.9492    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -1.2871   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    0.0325   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.1052   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.4875   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.2964   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.4301   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.5740    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.2208    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.5595   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.1659   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    0.9136   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.0440   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -3.2871   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -2.1359   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -2.2576   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652    2.3386   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074    0.0082   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5217    0.2998   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -0.6687   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    1.8300    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328    0.5327    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    2.2918    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 12  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Sitosterol acetate	Generator
b-Sitosterol acetic acid	Generator
beta-Sitosterol acetic acid	Generator
Β-sitosterol acetate	Generator
Β-sitosterol acetic acid	Generator
3beta -Acetoxystigmast-5-ene	HMDB
3beta-Acetoxystigmast-5-ene	HMDB
Acetyl-beta -sitosterol	HMDB
Acetyl-beta-sitosterol	HMDB
beta -Sitosterol 3-acetate	HMDB
beta -Sitosterol acetate	HMDB
beta -Sitosterol, acetate	HMDB
beta -Sitosteryl acetate	HMDB
beta -Stitosteryl acetate	HMDB
beta-Sitosterol 3-acetate	HMDB
beta-Sitosteryl acetate	HMDB
Sitosterol acetate	HMDB
Sitosterol,beta , acetate	HMDB
Sitosterol,beta, acetate	HMDB
Sitosteryl acetate	HMDB
Stigmast-5-en-3-beta-yl acetate	HMDB
Stigmast-5-en-3-ol, acetate	HMDB
Stigmast-5-en-3-ol, acetate (8ci)	HMDB
Stigmast-5-en-3-ol, acetate, (3beta)- (9ci)	HMDB
Stigmast-5-en-3-yl acetate	HMDB
Stigmast-5-en-3beta -ol, acetate	HMDB
Stigmast-5-en-3beta -yl acetate	HMDB
Stigmast-5-en-3beta-ol, acetate	HMDB
Stigmast-5-en-3beta-yl acetate	HMDB
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetic acid	Generator

Chemical Formula

C₃₁H₅₂O₂

Average Molecular Weight

456.7434

Monoisotopic Molecular Weight

456.396730908

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

CAS Registry Number

915-05-9

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C

InChI Identifier

InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3

InChI Key

PBWOIPCULUXTNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
C24-propyl-sterol-skeleton
Steroid ester
Steroid
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030151)

Source

Endogenous

Endogenous (HMDB: HMDB0030151)

Plant

Fabaceae (HMDB: HMDB0030151)

Animal

Animal (HMDB: HMDB0030151)

Exogenous

Food

Food (HMDB: HMDB0030151)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030151)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030151)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030151)

Lipid metabolism pathway (HMDB: HMDB0030151)

Cellular process

Cell signaling (HMDB: HMDB0030151)

Biochemical process

Lipid transport (HMDB: HMDB0030151)

Role

Biological role

Energy source (HMDB: HMDB0030151)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030151)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.8e-06 g/L	ALOGPS
logP	7.71	ALOGPS
logP	8.29	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.92 m³·mol⁻¹	ChemAxon
Polarizability	58.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.202	31661259
DarkChem	[M-H]-	204.349	31661259
DeepCCS	[M-2H]-	250.143	30932474
DeepCCS	[M+Na]+	225.372	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	220.6	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	212.1	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	9.61 minutes	32390414
Predicted by Siyang on May 30, 2022	32.6173 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4245.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1020.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	390.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	454.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	856.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1516.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1365.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2678.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	881.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2667.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	937.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	730.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	851.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Sitosterol acetate	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C	3383.0	Standard polar	33892256
beta-Sitosterol acetate	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C	3292.3	Standard non polar	33892256
beta-Sitosterol acetate	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C	3433.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Sitosterol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-5209800000-eab30f0227f5df09a597	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Sitosterol acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 10V, Positive-QTOF	splash10-0aor-1003900000-d6aab6800e421ed64784	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 20V, Positive-QTOF	splash10-0002-5109300000-5654fd945d22f7022e99	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 40V, Positive-QTOF	splash10-00kb-9168000000-818d9b4fb568e6488810	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 10V, Negative-QTOF	splash10-0bt9-1000900000-d78d858a779a2258ed0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 20V, Negative-QTOF	splash10-08fr-2001900000-935680945898a166eb97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 40V, Negative-QTOF	splash10-06r5-9008300000-a6a1e12bff781dcf795a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 10V, Negative-QTOF	splash10-0a4j-4009800000-da068be0b0dfc95547be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 20V, Negative-QTOF	splash10-0a4i-9000100000-3e4b5f1dcac56c94678b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-83186f964537081b52ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 10V, Positive-QTOF	splash10-0aor-0007900000-3bd55f5fa1b3cb8bc01c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 20V, Positive-QTOF	splash10-0aor-9127300000-5a2199c7d3715d42f60d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol acetate 40V, Positive-QTOF	splash10-0a4l-9304000000-bb7d29a46b3f62907128	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001959

KNApSAcK ID

Not Available

Chemspider ID

454631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521199

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1364841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for beta-Sitosterol acetate (HMDB0030151)

MOL for HMDB0030151 (beta-Sitosterol acetate)

3D MOL for HMDB0030151 (beta-Sitosterol acetate)

3D SDF for HMDB0030151 (beta-Sitosterol acetate)

3D-SDF for HMDB0030151 (beta-Sitosterol acetate)

PDB for HMDB0030151 (beta-Sitosterol acetate)

3D PDB for HMDB0030151 (beta-Sitosterol acetate)

SMILES for HMDB0030151 (beta-Sitosterol acetate)

INCHI for HMDB0030151 (beta-Sitosterol acetate)

Structure for HMDB0030151 (beta-Sitosterol acetate)

3D Structure for HMDB0030151 (beta-Sitosterol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra