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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:05 UTC

HMDB ID

HMDB0000649

Secondary Accession Numbers

HMDB00649

Metabolite Identification

Common Name

Clionasterol

Description

Clionasterol, also known as gamma-sitosterol or harzol, 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, clionasterol is considered to be a sterol. Based on a literature review a significant number of articles have been published on Clionasterol.

Structure

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

Clionasterol .mol
  Mrv1652304202019432D          

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M  END

HMDB0000649
     RDKit          3D
Clionasterol
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M  END

Clionasterol .mol
  Mrv1652304202019432D          

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 12 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
 27 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000649

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
KZJWDPNRJALLNS-FBZNIEFRSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.389100074844194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.76609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000649
     RDKit          3D
Clionasterol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -7.5998   -0.5024   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -0.8662    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -0.2929    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6161   -0.7080   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.2090   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -0.6582   -0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1668   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.0799   -0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0580    1.4238   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    1.9723   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.8078   -0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4393    0.7603    0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2085    2.0223    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.9444   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.8449   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8800   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.3286   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9700   -0.1740    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.6243   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.5127   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.4529    0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7776   -0.8413    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.3474   -0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4303   -1.6177   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.6241   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.3574    0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0887   -0.2105    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    1.1767    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.4732    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396    2.0354   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3787    0.1593    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    0.0430   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4025   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832   -0.5713    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -1.9847    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.7638    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8027   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.2701   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    0.8837   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.6145   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.2424    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -2.6715    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.4527   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.4764    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.4922   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.7191   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.8384   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    2.8080   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.3671    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.6056   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.3587    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    2.8126   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3926    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.8904   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    1.0238   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    1.7852   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -0.2940   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.6557    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -2.2806    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -2.1469   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.5150   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -1.2313   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.8377    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.1132    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -1.8270    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.0705   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.3256    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.0910   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -2.3203    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -2.1248   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -0.3929    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.7548    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.9845    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.5655    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    2.5195    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.8108    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    1.3750    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    1.8344   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    3.0961   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0168    2.0929   -0.1528 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Clionasterol .mol                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      -5.324  -5.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.324  -3.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.991  -2.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.991  -6.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.657  -5.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.323  -6.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010  -5.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.010  -3.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.344  -2.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.809  -3.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.714  -2.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.809  -0.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.284   0.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.196   1.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.594   3.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.082   3.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.171   2.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.658   2.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.480   4.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.968   5.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.391   6.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.791   0.825   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.344  -1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.344   0.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.010  -0.666   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.323  -1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.323  -2.976   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.657  -3.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.657  -2.206   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.658  -6.056   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.323  -4.516   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.010  -2.206   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.344  -4.516   0.000  0.00  0.00           H+0
CONECT    1    2    4   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2   28                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   27   32                                             
CONECT    9    8   10   23   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   12    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   28   31                                             
CONECT   28   27    3    5   29                                             
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31   27                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0000649
HETATM    1  C1  UNL     1      -7.600  -0.502  -0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.593  -0.866   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.217  -0.293   0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.616  -0.708  -0.919  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.254  -0.209  -1.183  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.214  -0.658  -0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.257  -2.167  -0.219  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.929  -0.080  -0.613  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.058   1.424  -0.655  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.287   1.972  -0.145  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.147   0.808  -0.332  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.439   0.760   0.396  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.209   2.022   0.446  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.584   1.944  -0.083  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.265   0.845  -0.272  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.651   0.880  -0.813  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.459  -0.329  -0.479  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.970  -0.174   0.816  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.724  -1.624  -0.611  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.253  -1.513  -0.804  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.617  -0.453   0.069  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.778  -0.841   1.494  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.177  -0.347  -0.374  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.430  -1.618  -0.386  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.995  -1.624  -0.110  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.295  -0.357   0.202  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.089  -0.210   1.690  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.166   1.177   0.622  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.630   1.473   2.056  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.940   2.035  -0.309  1.00  0.00           C  
HETATM   31  H1  UNL     1      -8.379   0.159   0.014  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.240   0.043  -1.351  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.216  -1.403  -0.789  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.983  -0.571   1.568  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.539  -1.985   0.588  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.581  -0.764   1.187  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.744  -1.803  -1.051  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.276  -0.270  -1.730  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.252   0.884  -1.267  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.890  -0.614  -2.155  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.549  -0.242   0.813  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.520  -2.671   0.393  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.098  -2.453  -1.274  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.256  -2.476   0.162  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.736  -0.492  -1.642  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.128   1.719  -1.738  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.889   1.838  -0.092  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.600   2.808  -0.812  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.194   2.367   0.870  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.231   0.606  -1.437  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.322   0.359   1.425  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.652   2.813  -0.118  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.284   2.393   1.495  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.070   2.890  -0.338  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.634   1.024  -1.930  1.00  0.00           H  
HETATM   56  H26 UNL     1       7.140   1.785  -0.377  1.00  0.00           H  
HETATM   57  H27 UNL     1       8.366  -0.294  -1.154  1.00  0.00           H  
HETATM   58  H28 UNL     1       7.626   0.656   1.230  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.006  -2.281   0.237  1.00  0.00           H  
HETATM   60  H30 UNL     1       7.137  -2.147  -1.524  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.808  -2.515  -0.643  1.00  0.00           H  
HETATM   62  H32 UNL     1       5.043  -1.231  -1.851  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.838  -0.838   2.082  1.00  0.00           H  
HETATM   64  H34 UNL     1       5.483  -0.113   1.988  1.00  0.00           H  
HETATM   65  H35 UNL     1       5.275  -1.827   1.584  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.228   0.070  -1.425  1.00  0.00           H  
HETATM   67  H37 UNL     1       3.005  -2.326   0.291  1.00  0.00           H  
HETATM   68  H38 UNL     1       2.599  -2.091  -1.403  1.00  0.00           H  
HETATM   69  H39 UNL     1       0.815  -2.320   0.767  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.402  -2.125  -0.936  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.927  -0.393   2.031  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.421   0.755   2.092  1.00  0.00           H  
HETATM   73  H43 UNL     1       0.730  -0.985   2.206  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.106   1.566   0.610  1.00  0.00           H  
HETATM   75  H45 UNL     1      -5.392   2.520   2.336  1.00  0.00           H  
HETATM   76  H46 UNL     1      -5.099   0.811   2.768  1.00  0.00           H  
HETATM   77  H47 UNL     1      -6.740   1.375   2.130  1.00  0.00           H  
HETATM   78  H48 UNL     1      -5.688   1.834  -1.372  1.00  0.00           H  
HETATM   79  H49 UNL     1      -5.565   3.096  -0.140  1.00  0.00           H  
HETATM   80  H50 UNL     1      -7.017   2.093  -0.153  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   26   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   26   50
CONECT   12   13   23   51
CONECT   13   14   52   53
CONECT   14   15   15   54
CONECT   15   16   21
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27
CONECT   27   71   72   73
CONECT   28   29   30   74
CONECT   29   75   76   77
CONECT   30   78   79   80
END

HMDB0000649
     RDKit          3D
Clionasterol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -7.5998   -0.5024   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -0.8662    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -0.2929    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6161   -0.7080   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.2090   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -0.6582   -0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1668   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.0799   -0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0580    1.4238   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    1.9723   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.8078   -0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4393    0.7603    0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2085    2.0223    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.9444   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.8449   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8800   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.3286   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9700   -0.1740    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.6243   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.5127   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.4529    0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7776   -0.8413    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.3474   -0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4303   -1.6177   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.6241   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.3574    0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0887   -0.2105    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    1.1767    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.4732    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396    2.0354   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3787    0.1593    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    0.0430   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4025   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832   -0.5713    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -1.9847    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.7638    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8027   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.2701   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    0.8837   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.6145   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.2424    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -2.6715    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.4527   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.4764    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.4922   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.7191   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.8384   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    2.8080   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.3671    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.6056   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.3587    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    2.8126   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3926    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.8904   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    1.0238   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    1.7852   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -0.2940   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.6557    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -2.2806    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -2.1469   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.5150   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -1.2313   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.8377    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.1132    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -1.8270    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.0705   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.3256    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.0910   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -2.3203    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -2.1248   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -0.3929    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.7548    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.9845    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.5655    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    2.5195    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.8108    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    1.3750    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    1.8344   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    3.0961   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0168    2.0929   -0.1528 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,24S)-Stigmast-5-en-3-ol	ChEBI
22,23-Dihydroporiferasterol	ChEBI
24-Ethylcholest-5-en-3 beta-ol	ChEBI
24beta-Ethyl-5-cholesten-3beta-ol	ChEBI
24beta-Ethylcholesterol	ChEBI
24S-Ethylcholest-5-en-3beta-ol	ChEBI
beta-Dihydrofucosterol	ChEBI
gamma-Sitosterol	ChEBI
Poriferast-5-en-3beta-ol	ChEBI
(3b,24S)-Stigmast-5-en-3-ol	Generator
(3Β,24S)-stigmast-5-en-3-ol	Generator
24-Ethylcholest-5-en-3 b-ol	Generator
24-Ethylcholest-5-en-3 β-ol	Generator
24b-Ethyl-5-cholesten-3b-ol	Generator
24Β-ethyl-5-cholesten-3β-ol	Generator
24b-Ethylcholesterol	Generator
24Β-ethylcholesterol	Generator
24S-Ethylcholest-5-en-3b-ol	Generator
24S-Ethylcholest-5-en-3β-ol	Generator
b-Dihydrofucosterol	Generator
Β-dihydrofucosterol	Generator
g-Sitosterol	Generator
Γ-sitosterol	Generator
Poriferast-5-en-3b-ol	Generator
Poriferast-5-en-3β-ol	Generator
24b-Ethylcholest-5-en-3b-ol	HMDB
24-Ethylcholesterol	HMDB
3beta-Stigmast-5-en-3-ol	HMDB
Sitosterol	HMDB
Sitosterol, (3beta,24xi)-isomer	HMDB
Sitosterol, 26-(14)C-labeled	HMDB
3beta-Sitosterol	HMDB
Harzol	HMDB
beta-Sitosterol	HMDB
Sitosterol, (3beta)-isomer	HMDB

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

83-47-6

SMILES

[H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

KZJWDPNRJALLNS-FBZNIEFRSA-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
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
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

Stigmasterols and C24-ethyl derivatives (LMST01040122 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0000649)
Extracellular (HMDB: HMDB0000649)

Source

Exogenous

Exogenous (HMDB: HMDB0000649)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0000649)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.6e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	7.27	ALOGPS
logP	7.84	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	54.39 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]+	201.226	31661259
DarkChem	[M-H]-	196.071	31661259
AllCCS	[M+H]+	209.776	32859911
AllCCS	[M-H]-	204.664	32859911
DeepCCS	[M-2H]-	249.637	30932474
DeepCCS	[M+Na]+	225.004	30932474
DeepCCS	[M-2H]-	241.491	30932474
DeepCCS	[M+Na]+	216.919	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.9	32859911
AllCCS	[M+HCOO]-	209.5	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.	9.33 minutes	32390414
Predicted by Siyang on May 30, 2022	28.8531 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.73 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3850.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	898.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	344.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	367.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1356.1 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	1198.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2286.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	776.6 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	2372.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	804.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	640.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	307.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	760.1 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clionasterol	[H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2485.0	Standard polar	33892256
Clionasterol	[H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	3334.4	Standard non polar	33892256
Clionasterol	[H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	3412.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clionasterol,1TMS,isomer #1	CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3353.4	Semi standard non polar	33892256
Clionasterol,1TBDMS,isomer #1	CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3581.4	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 - Clionasterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052v-1109000000-ae76f369c8c1b1b4fe0a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clionasterol GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-4103900000-a09c1c265657e57bd096	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clionasterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clionasterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clionasterol GC-MS (TBDMS_1_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 - Clionasterol 10V, Positive-QTOF	splash10-00kb-0019500000-b9eddfa8d56747167ada	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 20V, Positive-QTOF	splash10-00kb-5139100000-42d184a108f9e994dc01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 40V, Positive-QTOF	splash10-0002-9076000000-54ef98673160128cbacd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 10V, Negative-QTOF	splash10-03di-0002900000-158617c2e43f1a46b58a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 20V, Negative-QTOF	splash10-03di-0004900000-632250471791929b07e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 40V, Negative-QTOF	splash10-0002-2019000000-717c6229722cf73f3faa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 10V, Positive-QTOF	splash10-014i-1118900000-620dc34d093f424c1d89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 20V, Positive-QTOF	splash10-014l-9163100000-4a80c636d0cb9659262f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 40V, Positive-QTOF	splash10-0a59-9521000000-76b9e6176a167e0b61b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 10V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 20V, Negative-QTOF	splash10-03di-0001900000-c37ac1577c1ddfa75134	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clionasterol 40V, Negative-QTOF	splash10-06r2-4016900000-e870c8bbee027c7c3a5a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5621

PubChem Compound

457801

PDB ID

Not Available

ChEBI ID

132823

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839331

References

Synthesis Reference

Kind, C. Albert; Bergmann, Werner. Marine products. X. Clionasterol. Journal of Organic Chemistry (1942), 7 341-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Cerqueira F, Watanadilok R, Sonchaeng P, Kijjoa A, Pinto M, Quarles van Ufford H, Kroes B, Beukelman C, Nascimento MS: Clionasterol: a potent inhibitor of complement component C1. Planta Med. 2003 Feb;69(2):174-6. [PubMed:12624828 ]

Showing metabocard for Clionasterol (HMDB0000649)

MOL for HMDB0000649 (Clionasterol)

3D MOL for HMDB0000649 (Clionasterol)

3D SDF for HMDB0000649 (Clionasterol)

3D-SDF for HMDB0000649 (Clionasterol)

PDB for HMDB0000649 (Clionasterol)

3D PDB for HMDB0000649 (Clionasterol)

SMILES for HMDB0000649 (Clionasterol)

INCHI for HMDB0000649 (Clionasterol)

Structure for HMDB0000649 (Clionasterol)

3D Structure for HMDB0000649 (Clionasterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra