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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:24:48 UTC

Update Date

2021-09-24 07:24:48 UTC

HMDB ID

HMDB0304128

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-epi-6-deoxocathasterone

Description

3-epi-6-deoxocathasterone belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 3-epi-6-deoxocathasterone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-epi-6-deoxocathasterone can be found in a number of food items such as butternut, mung bean, sunflower, and japanese persimmon, which makes 3-epi-6-deoxocathasterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004201505282D          

 30 33  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END

HMDB0304128
     RDKit          3D
3-epi-6-deoxocathasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.4034   -1.0447    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505282D          

 30 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304128

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3

> <INCHI_KEY>
ZHZKWZJLUNXOSN-UHFFFAOYSA-N

> <FORMULA>
C28H50O2

> <MOLECULAR_WEIGHT>
418.706

> <EXACT_MASS>
418.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40001182428839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
6.496722811333335

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.835650000816642

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6001150250689394

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.90759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304128
     RDKit          3D
3-epi-6-deoxocathasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.4034   -1.0447    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -0.8081    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -1.1250    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.6190   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    0.8427   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.0497   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.1820   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.2479   -2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.5194   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.9368   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.0291   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.4854    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.0425    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8792   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.9380    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -1.6704   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.9156   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.6775   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.1244   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058    1.0333   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014    0.3489   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.4154    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    1.5935    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.2113    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.4143    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.3984    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.4590    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    1.5071    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.2464    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -0.0132    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -2.1080    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.8742    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -0.4165    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -1.5432   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -0.4649   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810   -2.1997   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -0.9202    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    1.2691    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.0791   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    1.2674   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.6435   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.9518    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    2.1186   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.8600   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.5603   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.0668   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    2.1296   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.1925   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    2.6619   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.3920    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.8525    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -1.9115   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -2.9399   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.2691    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.8615   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.5942    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -2.6499   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.0249   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -2.4313   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -2.6032    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -1.0165    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -0.5268   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.7898   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    1.9544   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372   -0.1684    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    0.6396    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512    2.3748    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    2.1954   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    2.0767    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -0.2246    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -1.5210    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.0144    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.7458   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    2.4396    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    1.3755    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.4102    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.5771   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.9407    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.7012    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.4924    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 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  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.726  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   14   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0304128
HETATM    1  C1  UNL     1       5.403  -1.045   1.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.023  -0.808   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.496  -1.125   0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.804   0.619  -0.399  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.441   0.843  -1.775  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.377   1.050  -0.380  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.543   0.182  -1.294  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.997   0.248  -2.616  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.066   0.519  -1.227  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.905   1.937  -1.622  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.457   0.029  -0.005  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.595  -1.485   0.057  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.169  -2.042   0.159  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.669  -0.879  -0.389  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.094  -0.938   0.017  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.844  -1.670  -1.111  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.233  -1.916  -0.607  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.952  -0.677  -0.174  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.509   0.124  -1.303  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.606   1.033  -0.751  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.801   0.349  -0.732  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.265   1.415   0.690  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.785   1.593   0.769  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.126   0.211   0.725  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.089  -0.414   2.090  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.766   0.398   0.129  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.950   1.459   0.788  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.612   1.507   0.020  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.070   0.246   0.323  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.092  -0.013   1.833  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.656  -2.108   1.687  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.327  -0.874   1.463  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.897  -0.417   2.199  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.583  -1.543  -0.645  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.109  -0.465  -0.486  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.681  -2.200  -0.014  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.831  -0.920   1.213  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.372   1.269   0.299  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.499  -0.079  -2.357  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.461   1.267  -1.675  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.846   1.643  -2.301  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.998   0.952   0.636  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.355   2.119  -0.682  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.691  -0.860  -0.955  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.613  -0.560  -3.071  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.637  -0.067  -2.109  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.987   2.130  -2.252  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.741   2.192  -2.320  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.993   2.662  -0.790  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.077   0.392   0.874  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.235  -1.853   0.851  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.977  -1.912  -0.908  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.027  -2.940  -0.441  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.113  -2.269   1.195  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.495  -0.861  -1.472  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.283  -1.594   0.918  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.381  -2.650  -1.318  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.900  -1.025  -2.001  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.860  -2.431  -1.351  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.175  -2.603   0.278  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.829  -1.017   0.451  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.972  -0.527  -2.082  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.785   0.790  -1.798  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.712   1.954  -1.347  1.00  0.00           H  
HETATM   65  H35 UNL     1      -7.937  -0.168   0.087  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.577   0.640   1.403  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.751   2.375   0.962  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.444   2.195  -0.103  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.463   2.077   1.726  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.077  -0.225   2.561  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.007  -1.521   2.005  1.00  0.00           H  
HETATM   72  H42 UNL     1      -3.290  -0.014   2.742  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.937   0.746  -0.935  1.00  0.00           H  
HETATM   74  H44 UNL     1      -2.431   2.440   0.569  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.818   1.376   1.854  1.00  0.00           H  
HETATM   76  H46 UNL     1      -0.102   2.410   0.350  1.00  0.00           H  
HETATM   77  H47 UNL     1      -0.998   1.577  -1.042  1.00  0.00           H  
HETATM   78  H48 UNL     1       0.096   0.941   2.403  1.00  0.00           H  
HETATM   79  H49 UNL     1       0.725  -0.701   2.193  1.00  0.00           H  
HETATM   80  H50 UNL     1      -1.034  -0.492   2.083  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   11   46
CONECT   10   47   48   49
CONECT   11   12   29   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   29   55
CONECT   15   16   26   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   24   61
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
END

HMDB0304128
     RDKit          3D
3-epi-6-deoxocathasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.4034   -1.0447    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -0.8081    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -1.1250    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.6190   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    0.8427   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.0497   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.1820   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.2479   -2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.5194   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.9368   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.0291   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.4854    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.0425    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8792   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.9380    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -1.6704   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.9156   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.6775   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.1244   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058    1.0333   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014    0.3489   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.4154    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    1.5935    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.2113    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.4143    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.3984    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.4590    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    1.5071    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.2464    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -0.0132    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -2.1080    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.8742    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -0.4165    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -1.5432   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -0.4649   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810   -2.1997   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -0.9202    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    1.2691    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.0791   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    1.2674   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.6435   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.9518    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    2.1186   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.8600   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.5603   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.0668   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    2.1296   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.1925   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    2.6619   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.3920    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.8525    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -1.9115   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -2.9399   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.2691    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.8615   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.5942    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -2.6499   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.0249   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -2.4313   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -2.6032    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -1.0165    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -0.5268   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.7898   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    1.9544   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372   -0.1684    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    0.6396    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512    2.3748    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    2.1954   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    2.0767    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -0.2246    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -1.5210    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.0144    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.7458   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    2.4396    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    1.3755    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.4102    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.5771   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.9407    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.7012    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.4924    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 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  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀O₂

Average Molecular Weight

418.706

Monoisotopic Molecular Weight

418.38108085

IUPAC Name

14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3

InChI Key

ZHZKWZJLUNXOSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a brassinosteroids (CPD-712 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	5.7	ALOGPS
logP	6.5	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.6	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	5	ChemAxon
Refractivity	125.91 m³·mol⁻¹	ChemAxon
Polarizability	53.4 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	209.539	32859911
AllCCS	[M+H-H2O]+	207.621	32859911
AllCCS	[M+Na]+	211.801	32859911
AllCCS	[M+NH4]+	211.299	32859911
AllCCS	[M-H]-	204.921	32859911
AllCCS	[M+Na-2H]-	207.171	32859911
AllCCS	[M+HCOO]-	209.802	32859911
DeepCCS	[M-2H]-	237.795	30932474
DeepCCS	[M+Na]+	213.147	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 - 3-epi-6-deoxocathasterone 10V, Positive-QTOF	splash10-0uxr-0014900000-bdaa9b1b59ab1c759262	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Positive-QTOF	splash10-0gc9-2129400000-0820f4b1d7bab3839b1f	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Positive-QTOF	splash10-000i-8497100000-f703a235f61deafb6a8e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 10V, Positive-QTOF	splash10-0uxr-0014900000-bdaa9b1b59ab1c759262	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Positive-QTOF	splash10-0gc9-2129400000-0820f4b1d7bab3839b1f	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Positive-QTOF	splash10-000i-8497100000-f703a235f61deafb6a8e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 10V, Negative-QTOF	splash10-014i-0003900000-77331cd5689533a9c73b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Negative-QTOF	splash10-014j-2119700000-361ec862d6c9bbe5b6c5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Negative-QTOF	splash10-0udr-7159300000-e5eee3903b76f0ab7c5f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 10V, Negative-QTOF	splash10-014i-0003900000-77331cd5689533a9c73b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Negative-QTOF	splash10-014j-2119700000-361ec862d6c9bbe5b6c5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Negative-QTOF	splash10-0udr-7159300000-e5eee3903b76f0ab7c5f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 10V, Positive-QTOF	splash10-0gb9-3125900000-10aad6b35b3db3ec9404	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Positive-QTOF	splash10-00ng-9223100000-f299954d72cde85b56ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Positive-QTOF	splash10-052g-7910000000-502ea41ac26583094ddc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 10V, Negative-QTOF	splash10-014i-0000900000-0eedc4d821acee4f9d08	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 20V, Negative-QTOF	splash10-014i-0001900000-ab7f11284ac2e8688db4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-deoxocathasterone 40V, Negative-QTOF	splash10-0gb9-1016900000-d2b841be2372bbbf289b	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

FDB030424

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

73229502

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 3-epi-6-deoxocathasterone (HMDB0304128)

MOL for HMDB0304128 (3-epi-6-deoxocathasterone)

3D MOL for HMDB0304128 (3-epi-6-deoxocathasterone)

3D SDF for HMDB0304128 (3-epi-6-deoxocathasterone)

3D-SDF for HMDB0304128 (3-epi-6-deoxocathasterone)

PDB for HMDB0304128 (3-epi-6-deoxocathasterone)

3D PDB for HMDB0304128 (3-epi-6-deoxocathasterone)

SMILES for HMDB0304128 (3-epi-6-deoxocathasterone)

INCHI for HMDB0304128 (3-epi-6-deoxocathasterone)

Structure for HMDB0304128 (3-epi-6-deoxocathasterone)

3D Structure for HMDB0304128 (3-epi-6-deoxocathasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra