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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:10 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0030014

Secondary Accession Numbers

HMDB30014

Metabolite Identification

Common Name

(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol

Description

(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol, also known as 5-alpha-stigmastane-3beta-5,6beta-triol-3-monobenzoate or (3β,5α,6β,24R)-stigmastane-3,5,6-triol, 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. Thus, (3beta,5alpha,6beta,24R)-stigmastane-3,5,6-triol is considered to be a sterol lipid molecule (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02241218102D          

 32 35  0  0  0  0            999 V2000
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 31 32  1  0  0  0  0
M  END

HMDB0258316
     RDKit          3D
sitostanetriol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241218102D          

 32 35  0  0  0  0            999 V2000
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  2 20  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  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
M  END
> <DATABASE_ID>
HMDB0030014

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3

> <INCHI_KEY>
VGSSUFQMXBFFTM-UHFFFAOYSA-N

> <FORMULA>
C29H52O3

> <MOLECULAR_WEIGHT>
448.7214

> <EXACT_MASS>
448.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.092158376904656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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]heptadecane-5,7,8-triol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.943058895333335

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005071511072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28748790470204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
131.76209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258316
     RDKit          3D
sitostanetriol
 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.4820    2.2989    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    0.7866    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.4170   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    0.7363   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.1060    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.4868    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.2766    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.2625   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.1903   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.2975   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.5280   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.1203   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -1.2851   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.8365   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -1.9898   -2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -0.0378   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2678   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -0.6078   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -0.1259    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -1.2263    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9923    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.1280    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.0955    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.1709    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.6635    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.8587    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.4406    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    0.7592   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6380   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -0.9187   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923   -0.9945   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.0905    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    2.6711    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    2.7438    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    2.4831    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    0.5923    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    0.2577    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    1.1525   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.3210   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.8471   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    0.2866    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.0196    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.5917    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -0.7520    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.4249    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.0994    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    0.8102   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -1.4241   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -1.8930    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.3708   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -0.9404   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.0644    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.5430   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.1781   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.5884   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.2634   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -2.3211   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    1.5688   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -0.4072   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.7321   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.1978    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -0.9044    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.9672    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    0.9338    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    2.1303    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    1.0670    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -2.0067    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.0654    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.5685    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.7065   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.6733    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.0076    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    2.5222    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    1.5029    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.0725   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    2.2993   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    2.3174   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -1.0705   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793   -1.8662   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1967   -1.0820   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -0.0791   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -2.8546   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -2.6129   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -1.7534    1.0757 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  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  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      -4.284   0.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.284  -1.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.621  -0.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.951  -1.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.951  -2.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.626  -3.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.284  -2.834   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.284  -4.374   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.293  -3.596   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.957  -5.149   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.957  -3.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.632  -2.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.632  -1.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.290  -0.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.178  -1.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.089   0.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.188   1.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.681   2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.590   4.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.954  -0.523   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.954   1.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.614   1.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.290   1.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.110   2.531   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.155   3.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.245   2.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.719   2.561   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.163   4.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.074   5.149   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.373  -0.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.810   1.473   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.293   1.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8   11                                             
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18                                                            
CONECT   20    2   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   14   17   22   24                                             
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   27   30   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030014
HETATM    1  C1  UNL     1       7.941   0.261  -1.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.475  -0.032  -1.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.762   0.344   0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.262   0.005  -0.001  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.571   0.692  -1.099  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.123   0.364  -1.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.063  -1.147  -1.512  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.207   0.762  -0.133  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.411   0.154   1.182  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.060  -0.277   1.673  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.899   0.556   0.899  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.239  -0.134   0.723  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.971  -0.104   2.036  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.429  -0.448   1.920  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.029  -0.182   3.150  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.041   0.427   0.861  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.755   1.760   1.219  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.513   0.243   0.851  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.027  -0.779  -0.098  1.00  0.00           C  
HETATM   20  O3  UNL     1      -8.029  -1.507   0.549  1.00  0.00           O  
HETATM   21  C18 UNL     1      -6.021  -1.742  -0.615  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.725  -1.155  -1.043  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.423   0.193  -0.481  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.997   1.230  -1.436  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.941   0.504  -0.404  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.231   0.149  -1.678  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.745  -0.116  -1.489  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.226   0.828  -0.431  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.577   2.232  -0.931  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.245  -0.264   1.337  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.645   0.058   1.720  1.00  0.00           C  
HETATM   32  C29 UNL     1       6.035  -1.771   1.355  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.209   0.692  -2.273  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.590  -0.636  -1.132  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.234   1.064  -0.558  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.374  -1.149  -1.306  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.025   0.388  -2.098  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.863   1.463   0.192  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.894   0.453   0.966  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.080  -1.071  -0.013  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.624   1.814  -1.029  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.032   0.376  -2.096  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.815   0.838  -2.223  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.093  -1.561  -1.702  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.682  -1.675  -0.640  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.526  -1.349  -2.464  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.497   1.902   0.042  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.008  -0.803   1.148  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.833   0.839   1.961  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.120  -1.368   1.583  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.041  -0.087   2.785  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.070   1.547   1.404  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.999  -1.193   0.439  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.508  -0.876   2.689  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.824   0.865   2.570  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.514  -1.516   1.738  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.246  -1.009   3.655  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.356   2.387   0.725  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.991   1.226   0.613  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.833   0.034   1.914  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.541  -0.302  -0.984  1.00  0.00           H  
HETATM   62  H30 UNL     1      -8.864  -1.561   0.046  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.909  -2.598   0.115  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.476  -2.239  -1.524  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.672  -1.056  -2.167  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.919  -1.889  -0.780  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.099   0.809  -2.469  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.008   1.558  -1.143  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.344   2.121  -1.529  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.886   1.606  -0.280  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.441   0.813  -2.529  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.654  -0.848  -1.991  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.282   0.183  -2.450  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.535  -1.169  -1.305  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.903   2.903  -0.116  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.407   2.681  -1.271  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.201   2.233  -1.827  1.00  0.00           H  
HETATM   78  H46 UNL     1       5.593   0.195   2.153  1.00  0.00           H  
HETATM   79  H47 UNL     1       7.867   1.143   1.726  1.00  0.00           H  
HETATM   80  H48 UNL     1       7.737  -0.262   2.820  1.00  0.00           H  
HETATM   81  H49 UNL     1       8.368  -0.560   1.170  1.00  0.00           H  
HETATM   82  H50 UNL     1       5.974  -2.224   0.363  1.00  0.00           H  
HETATM   83  H51 UNL     1       6.854  -2.271   1.921  1.00  0.00           H  
HETATM   84  H52 UNL     1       5.074  -1.965   1.867  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   30   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44   45   46
CONECT    8    9   28   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   28   52
CONECT   12   13   25   53
CONECT   13   14   54   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   18   23
CONECT   17   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0258316
     RDKit          3D
sitostanetriol
 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.4820    2.2989    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    0.7866    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.4170   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    0.7363   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.1060    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.4868    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.2766    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.2625   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.1903   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.2975   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.5280   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.1203   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -1.2851   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.8365   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -1.9898   -2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -0.0378   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2678   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -0.6078   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -0.1259    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -1.2263    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9923    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.1280    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.0955    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.1709    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.6635    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.8587    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.4406    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    0.7592   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6380   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -0.9187   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923   -0.9945   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.0905    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    2.6711    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    2.7438    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    2.4831    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    0.5923    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    0.2577    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    1.1525   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.3210   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.8471   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    0.2866    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.0196    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.5917    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -0.7520    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.4249    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.0994    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    0.8102   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -1.4241   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -1.8930    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.3708   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -0.9404   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.0644    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.5430   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.1781   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.5884   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.2634   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -2.3211   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    1.5688   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -0.4072   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.7321   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.1978    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -0.9044    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.9672    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    0.9338    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    2.1303    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    1.0670    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -2.0067    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.0654    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.5685    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.7065   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.6733    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.0076    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    2.5222    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    1.5029    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.0725   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    2.2993   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    2.3174   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -1.0705   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793   -1.8662   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1967   -1.0820   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -0.0791   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -2.8546   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -2.6129   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -1.7534    1.0757 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  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a,6b,24R)-Stigmastane-3,5,6-triol	Generator
(3Β,5α,6β,24R)-stigmastane-3,5,6-triol	Generator
(3beta,5alpha,6beta)-Stigmastane-3,5,6-triol	HMDB
5-alpha-Stigmastane-3beta-5,6beta-triol-3-monobenzoate	HMDB
5alpha-Stigmastane-3beta,5,6beta-triol 3-monobenzoate	HMDB
5 alpha-Stigmastane-3 beta,5,6 beta-triol 3-monobenzoate, (3beta)-isomer	MeSH
5 alpha-Stigmastane-3 beta,5,6 beta-triol 3-monobenzoate	MeSH

Chemical Formula

C₂₉H₅₂O₃

Average Molecular Weight

448.7214

Monoisotopic Molecular Weight

448.39164553

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

CAS Registry Number

20835-91-0

SMILES

CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3

InChI Key

VGSSUFQMXBFFTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030014)
Cell membrane (HMDB: HMDB0030014)

Biofluid or Excreta

Urine (HMDB: HMDB0030014)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030014)

Cellular substructure

Extracellular (HMDB: HMDB0030014)
Membrane (HMDB: HMDB0030014)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030014)

Source

Endogenous

Endogenous (HMDB: HMDB0030014)

Animal

Animal (HMDB: HMDB0030014)

Exogenous

Food

Food (HMDB: HMDB0030014)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030014)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030014)

Cellular process

Cell signaling (HMDB: HMDB0030014)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030014)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030014)

Molecular messenger

Signaling molecule (HMDB: HMDB0030014)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030014)

Emulsifier (HMDB: HMDB0030014)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 252 °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	0.00071 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.94	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.76 m³·mol⁻¹	ChemAxon
Polarizability	56.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.888	31661259
DarkChem	[M-H]-	203.952	31661259
DeepCCS	[M-2H]-	246.412	30932474
DeepCCS	[M+Na]+	221.64	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	207.0	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol	CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C	2880.9	Standard polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol	CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C	3127.2	Standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol	CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C	3631.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C	3735.6	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3CCC12C)C(C)C	3723.1	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3722.6	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3CCC12C)C(C)C	3755.5	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3777.1	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3750.5	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,3TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3703.3	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C	3930.8	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3CCC12C)C(C)C	3922.6	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,1TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3935.3	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3CCC12C)C(C)C	4152.9	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4173.6	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,2TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4139.3	Semi standard non polar	33892256
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol,3TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4289.8	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 - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fwi-1217900000-ffbf0a50d04a970119cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (3 TMS) - 70eV, Positive	splash10-0f6t-3111049000-2b036ab7124a068d00e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 10V, Negative-QTOF	splash10-0002-0000900000-94c1ed3a224e7e5f6513	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 20V, Negative-QTOF	splash10-002b-0000900000-e553b176bc6ba4a3b971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 40V, Negative-QTOF	splash10-001r-4005900000-890c79d5a567a528d90e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 10V, Negative-QTOF	splash10-0002-0000900000-b1a1546674fc44fcd9ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 20V, Negative-QTOF	splash10-0002-0000900000-20581c199ffd6c9d3ed3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 40V, Negative-QTOF	splash10-0002-0002900000-4e88700d4d1784ca84ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 10V, Positive-QTOF	splash10-001j-0001900000-cc951b7e7eae2eb59398	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 20V, Positive-QTOF	splash10-01pk-4116900000-9e46b621eb80525c58a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 40V, Positive-QTOF	splash10-000t-9223200000-2fe3e684a16641d09f16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 10V, Positive-QTOF	splash10-0002-1101900000-bc6b18ac2ed27cc4aa47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 20V, Positive-QTOF	splash10-0002-9113400000-37238fb2b9bf3f85c6ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol 40V, Positive-QTOF	splash10-052r-9711000000-67742c130e538b75fd52	2021-09-24	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

FDB001307

KNApSAcK ID

Not Available

Chemspider ID

550984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

634760

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol (HMDB0030014)

MOL for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

3D MOL for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

3D SDF for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

3D-SDF for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

PDB for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

3D PDB for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

SMILES for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

INCHI for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

Structure for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

3D Structure for HMDB0030014 ((3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra