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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:08:22 UTC

Update Date

2021-09-23 16:08:22 UTC

HMDB ID

HMDB0302227

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Stigmastene-3beta,7alpha-diol

Description

5-stigmastene-3beta,7alpha-diol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 5-stigmastene-3beta,7alpha-diol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-stigmastene-3beta,7alpha-diol can be found in pineapple, which makes 5-stigmastene-3beta,7alpha-diol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212362D          

 31 34  0  0  0  0            999 V2000
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 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
  9 31  1  6  0  0  0
M  END

HMDB0302227
     RDKit          3D
5-Stigmastene-3beta,7alpha-diol
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212362D          

 31 34  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302227

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1

> <INCHI_KEY>
SXJVFYZNUGGHRG-DABQDANMSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49443293366522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
6.691619455000003

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.2046

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302227
     RDKit          3D
5-Stigmastene-3beta,7alpha-diol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -5.6079    0.6130    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.2937    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -0.4224    0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0019   -0.6740   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.4982    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.9280   -0.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4088   -2.7517   -1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.1123   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.0194   -2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.7154   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.0566   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.5023   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.0857    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.3712    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.4592    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.4856   -0.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4220    0.6571    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.2536    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4240    0.3698    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -1.0044    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.7948    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    0.4292    0.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3808    0.5157    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.6953    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    1.4253    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.2202   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    1.9729   -1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5533    2.3477   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    0.1081   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5884    0.2207    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.4297   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    1.0793    3.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -0.2944    3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.3928    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.4137    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.1753    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -1.4505    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    0.3134   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -1.1697   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.4168    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.9620    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -2.7920   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -2.1032   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -3.5587   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -3.2204   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.8205   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.7430   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.4265   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.5784   -3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.7915   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.0453   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.0447   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.6986    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -1.8237    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.9459   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -2.5013    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -1.1484    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.8563    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.3816    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6109    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.1792    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    0.6055    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -0.5600    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -1.1917   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.8470    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.6698    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.8049    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    0.2983   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.2398   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    1.9410    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5189   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    3.0468   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.6103   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.3237   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.6151   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730   -0.1993   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.3226    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160    1.2794    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    1.5810   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    2.2485   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.4486   -1.4477 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
 15 16  1  0
 16 17  1  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 27 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  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      -3.114  -1.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.448  -2.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.448  -4.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.114  -4.948   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.781  -4.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.781  -2.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.447  -1.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.447  -4.948   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.887  -4.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.887  -2.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.887   0.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.447  -0.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.554   0.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.220  -0.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.220  -1.868   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.888  -1.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.888  -0.328   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.782  -4.948   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.781  -1.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.220   1.212   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.888   2.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.554   1.982   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.221   1.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.555   2.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.889   1.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.222   2.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.889   0.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.220   2.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.555   4.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.889   5.062   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.220  -4.948   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
CONECT   31    9                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0302227
HETATM    1  C1  UNL     1      -5.608   0.613   2.787  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.594   0.294   1.702  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.122  -0.422   0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.002  -0.674  -0.494  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.921  -1.498   0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.800  -1.928  -0.734  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.409  -2.752  -1.901  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.757  -1.112  -1.259  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.967   0.019  -2.176  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.409   0.715  -2.278  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.249  -0.057  -1.351  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.504   0.502  -0.881  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.775   0.086   0.547  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.377  -1.371   0.669  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.858  -1.459   0.665  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.243  -0.486  -0.270  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.422   0.657   0.411  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.266   0.254   0.802  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.424   0.370   2.321  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.005  -1.004   0.389  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.467  -0.795   0.677  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.042   0.429   0.029  1.00  0.00           C  
HETATM   23  O1  UNL     1       8.381   0.516   0.426  1.00  0.00           O  
HETATM   24  C23 UNL     1       6.294   1.695   0.409  1.00  0.00           C  
HETATM   25  C24 UNL     1       4.835   1.425   0.120  1.00  0.00           C  
HETATM   26  C25 UNL     1       4.160   2.220  -0.701  1.00  0.00           C  
HETATM   27  C26 UNL     1       2.705   1.973  -1.007  1.00  0.00           C  
HETATM   28  O2  UNL     1       2.553   2.348  -2.362  1.00  0.00           O  
HETATM   29  C27 UNL     1      -6.322   0.108  -0.159  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.588   0.221   0.593  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.070   1.430  -0.857  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.063   1.079   3.678  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.057  -0.294   3.229  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.324   1.393   2.493  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.881  -0.414   2.243  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.958   1.175   1.472  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.449  -1.450   0.928  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.592   0.313  -0.794  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.539  -1.170  -1.332  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.435  -2.417   0.524  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.593  -0.962   1.030  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.279  -2.792  -0.155  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.868  -2.103  -2.646  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.029  -3.559  -1.518  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.514  -3.220  -2.386  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.046  -1.820  -1.843  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.740   0.743  -1.976  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.231  -0.426  -3.185  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.766   0.578  -3.319  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.304   1.792  -2.046  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.458  -1.045  -1.872  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.361   0.045  -1.469  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.262   0.699   1.290  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.719  -1.824   1.621  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.729  -1.946  -0.208  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.543  -2.501   0.566  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.549  -1.148   1.708  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.417   0.856   0.020  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.466   0.382   1.508  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.121   1.611   0.397  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.704   1.179   2.631  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.443   0.605   2.622  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.041  -0.560   2.763  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.882  -1.192  -0.703  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.658  -1.847   0.996  1.00  0.00           H  
HETATM   66  H35 UNL     1       7.005  -1.670   0.249  1.00  0.00           H  
HETATM   67  H36 UNL     1       6.650  -0.805   1.777  1.00  0.00           H  
HETATM   68  H37 UNL     1       7.014   0.298  -1.071  1.00  0.00           H  
HETATM   69  H38 UNL     1       8.793   1.240  -0.102  1.00  0.00           H  
HETATM   70  H39 UNL     1       6.459   1.941   1.463  1.00  0.00           H  
HETATM   71  H40 UNL     1       6.683   2.519  -0.209  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.710   3.047  -1.132  1.00  0.00           H  
HETATM   73  H42 UNL     1       2.143   2.610  -0.332  1.00  0.00           H  
HETATM   74  H43 UNL     1       2.338   3.324  -2.392  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.519  -0.615  -1.013  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.473  -0.199  -0.009  1.00  0.00           H  
HETATM   77  H46 UNL     1      -7.665  -0.323   1.542  1.00  0.00           H  
HETATM   78  H47 UNL     1      -7.916   1.279   0.792  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.920   1.581  -1.580  1.00  0.00           H  
HETATM   80  H49 UNL     1      -6.167   2.248  -0.115  1.00  0.00           H  
HETATM   81  H50 UNL     1      -5.157   1.449  -1.448  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   29   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   16   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   16   51
CONECT   12   13   27   52
CONECT   13   14   18   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17
CONECT   17   58   59   60
CONECT   18   19   20   25
CONECT   19   61   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   70   71
CONECT   25   26   26
CONECT   26   27   72
CONECT   27   28   73
CONECT   28   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0302227
     RDKit          3D
5-Stigmastene-3beta,7alpha-diol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -5.6079    0.6130    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.2937    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -0.4224    0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0019   -0.6740   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.4982    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.9280   -0.7342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4088   -2.7517   -1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.1123   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.0194   -2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.7154   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.0566   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.5023   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.0857    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.3712    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.4592    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.4856   -0.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4220    0.6571    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.2536    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4240    0.3698    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -1.0044    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.7948    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    0.4292    0.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3808    0.5157    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.6953    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    1.4253    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.2202   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    1.9729   -1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5533    2.3477   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    0.1081   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5884    0.2207    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.4297   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    1.0793    3.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -0.2944    3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.3928    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.4137    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.1753    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -1.4505    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    0.3134   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -1.1697   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.4168    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.9620    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -2.7920   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -2.1032   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -3.5587   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -3.2204   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.8205   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.7430   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.4265   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.5784   -3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.7915   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.0453   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.0447   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.6986    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -1.8237    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.9459   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -2.5013    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -1.1484    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.8563    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.3816    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6109    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.1792    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    0.6055    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -0.5600    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -1.1917   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.8470    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.6698    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.8049    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    0.2983   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.2398   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    1.9410    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5189   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    3.0468   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.6103   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.3237   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.6151   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730   -0.1993   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.3226    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160    1.2794    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    1.5810   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    2.2485   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.4486   -1.4477 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
 15 16  1  0
 16 17  1  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 27 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Stigmastene-3b,7a-diol	Generator
5-Stigmastene-3β,7α-diol	Generator

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.7061

Monoisotopic Molecular Weight

430.381080844

IUPAC Name

(2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

(2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

CAS Registry Number

Not Available

SMILES

CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1

InChI Key

SXJVFYZNUGGHRG-DABQDANMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pineapple (FooDB: FOOD00012)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.96	ALOGPS
logP	6.69	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	54.49 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
AllCCS	[M+H]+	212.142	32859911
AllCCS	[M+H-H2O]+	210.279	32859911
AllCCS	[M+Na]+	214.338	32859911
AllCCS	[M+NH4]+	213.851	32859911
AllCCS	[M-H]-	206.032	32859911
AllCCS	[M+Na-2H]-	208.392	32859911
AllCCS	[M+HCOO]-	211.142	32859911
DeepCCS	[M-2H]-	243.933	30932474
DeepCCS	[M+Na]+	219.352	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Positive-QTOF	splash10-03e9-0004900000-ec6c1f33eee637cd1d63	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Positive-QTOF	splash10-03dj-5239500000-a3fa74f1ec123716d7aa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Positive-QTOF	splash10-0002-9224100000-5e37cb27c5315de8e5eb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Negative-QTOF	splash10-004i-0000900000-1e677374daeac477216e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Negative-QTOF	splash10-01t9-0001900000-e289db1325208d9314da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Negative-QTOF	splash10-01ot-5019600000-4c9faf02ad9f333dab6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Positive-QTOF	splash10-001i-3102900000-bff2cab376ddcf344821	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Positive-QTOF	splash10-004l-9116300000-e58251d574117cbc8cfc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Positive-QTOF	splash10-0a4i-9320000000-77db897b274ed99d63f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Negative-QTOF	splash10-004i-0000900000-4595a9c13c1a7d4c015c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Negative-QTOF	splash10-03fr-0002900000-429f896c1559551d6bbb	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003794

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Stigmastene-3beta,7alpha-diol (HMDB0302227)

MOL for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

3D MOL for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

3D SDF for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

3D-SDF for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

PDB for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

3D PDB for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

SMILES for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

INCHI for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

Structure for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

3D Structure for HMDB0302227 (5-Stigmastene-3beta,7alpha-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra