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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:11:32 UTC

Update Date

2021-09-22 21:11:32 UTC

HMDB ID

HMDB0301799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone

Description

23-o-beta-d-glucopyranosyl-2-epi-25-methyldolichosterone is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 23-o-beta-d-glucopyranosyl-2-epi-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 23-o-beta-d-glucopyranosyl-2-epi-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 23-o-beta-d-glucopyranosyl-2-epi-25-methyldolichosterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212142D          

 46 50  0  0  0  0            999 V2000
   -4.9205   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6350   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9205   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -2.4455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4916   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7771    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4916   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4016   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4563   -3.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
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 14 26  1  1  0  0  0
 19 27  1  6  0  0  0
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 21 29  1  0  0  0  0
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 39 42  1  6  0  0  0
 36 43  1  1  0  0  0
 37 44  1  6  0  0  0
 38 45  1  1  0  0  0
 43 46  1  0  0  0  0
M  END

HMDB0301799
     RDKit          3D
23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone
103107  0  0  0  0  0  0  0  0999 V2000
   -4.6521   -1.6701    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -2.0472    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -0.9508    0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9163    0.2423    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    0.8553    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
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 45101  1  0
 45102  1  0
 45103  1  0
M  END


  Mrv0541 02241212142D          

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M  END
> <DATABASE_ID>
HMDB0301799

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1

> <INCHI_KEY>
NLNNWFCVCWSYSK-FHMJNPSMSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.829

> <EXACT_MASS>
638.402998076

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66186929756215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.761138177333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.065420806615371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191839949675252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836963000886

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
165.80980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301799
     RDKit          3D
23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone
103107  0  0  0  0  0  0  0  0999 V2000
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    1.8760    2.1975    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    0.8558    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.5474   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -0.0690   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.1769   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -3.4858   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817   -3.0328   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451   -4.7631   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -4.3374    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -5.2305    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.7791    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -3.7464    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -5.2832    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -4.3544    3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
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 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
  2 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 14  5  1  0
 40 20  1  0
 40 23  1  0
 37 24  1  0
 35 28  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  5 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  1
 11 55  1  0
 12 56  1  1
 13 57  1  0
 14 58  1  1
 15 59  1  0
 16 60  1  6
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 19 64  1  0
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 25 74  1  0
 28 75  1  1
 29 76  1  0
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 31 79  1  0
 32 80  1  1
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 45103  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      -9.185  -2.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.519  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.519  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.185  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.851  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.851  -3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.518  -2.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.518  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.184  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.184  -3.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.184   0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.518  -0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.850  -2.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850  -0.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.386  -0.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.386  -2.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.480  -1.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.228   1.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.759   1.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.677   0.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.209   0.244   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.518  -6.875   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.852  -5.335   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.852  -2.255   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.920  -1.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.964   0.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.664   2.414   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.399   2.736   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.114  -1.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.835   1.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.646  -0.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.644  -1.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.019  -2.248   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -7.910  -6.104   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -1.283  -3.634   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.283  -5.174   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.051  -5.944   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.385  -5.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.385  -3.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.051  -2.864   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.051  -1.324   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.718  -2.864   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.616  -5.944   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.051  -7.484   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.718  -5.944   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.616  -7.484   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   34                                             
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14                                                  
CONECT   14   11   13   15   26                                             
CONECT   15   14   19   17                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18   19   20   28                                                  
CONECT   19   15   18   27                                                  
CONECT   20   18   21   41                                                  
CONECT   21   20   29   30                                                  
CONECT   22    8                                                            
CONECT   23    3                                                            
CONECT   24    2                                                            
CONECT   25    6                                                            
CONECT   26   14                                                            
CONECT   27   19                                                            
CONECT   28   18                                                            
CONECT   29   21   31   32   33                                             
CONECT   30   21                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34    5                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   20   40                                                       
CONECT   42   39                                                            
CONECT   43   36   46                                                       
CONECT   44   37                                                            
CONECT   45   38                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0301799
HETATM    1  C1  UNL     1      -4.652  -1.670   2.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.051  -2.047   1.541  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.401  -0.951   0.700  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.916   0.242   1.153  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.734   0.855   0.204  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.282   2.127  -0.145  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.235   2.645  -1.030  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.676   3.657  -1.978  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.732   4.083  -2.792  1.00  0.00           O  
HETATM   10  C7  UNL     1      -6.343   3.224  -0.192  1.00  0.00           C  
HETATM   11  O4  UNL     1      -7.559   3.285  -0.845  1.00  0.00           O  
HETATM   12  C8  UNL     1      -6.437   2.375   1.062  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.383   2.748   1.928  1.00  0.00           O  
HETATM   14  C9  UNL     1      -6.147   0.904   0.714  1.00  0.00           C  
HETATM   15  O6  UNL     1      -7.059   0.480  -0.263  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.958  -1.104   0.878  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.706  -1.032   2.286  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.038  -0.057   0.296  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.301   1.255   0.917  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.349  -0.619   0.464  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.354  -1.927  -0.327  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.657  -1.934  -1.134  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.458  -0.939  -0.376  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.769  -0.584  -0.908  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.016  -0.760  -2.369  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.440  -0.357  -2.619  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.909  -0.250  -3.728  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.278  -0.088  -1.442  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.644   0.473  -1.831  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.488   0.553  -0.604  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.497  -0.432  -0.740  1.00  0.00           O  
HETATM   32  C23 UNL     1       7.792   0.313   0.676  1.00  0.00           C  
HETATM   33  O10 UNL     1       8.547   0.915   1.706  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.394   0.829   0.789  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.681   0.969  -0.513  1.00  0.00           C  
HETATM   36  C26 UNL     1       6.013   2.371  -1.044  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.192   0.824  -0.459  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.594   1.008   0.889  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.091   1.157   0.770  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.454   0.182  -0.182  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.936   0.746  -1.445  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.999  -3.470   1.195  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.519  -3.707  -0.237  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.697  -4.165   1.330  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.002  -4.240   2.065  1.00  0.00           C  
HETATM   46  H1  UNL     1      -5.123  -2.405   3.284  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.704  -0.644   3.012  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.745  -1.150  -0.362  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.765   0.202  -0.717  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.605   1.789  -1.642  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.290   4.521  -1.412  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.873   3.165  -2.586  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.268   3.297  -3.114  1.00  0.00           H  
HETATM   54  H9  UNL     1      -6.031   4.269   0.074  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.290   3.322  -0.172  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.420   2.447   1.559  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.356   3.721   1.998  1.00  0.00           H  
HETATM   58  H13 UNL     1      -6.349   0.339   1.625  1.00  0.00           H  
HETATM   59  H14 UNL     1      -7.938   0.440   0.149  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.560  -2.095   0.570  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.003  -1.665   2.533  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.322  -0.014  -0.794  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.667   1.967   0.149  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.954   1.156   1.803  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.382   1.766   1.309  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.525  -0.781   1.545  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.346  -2.762   0.370  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.446  -1.962  -1.095  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.507  -1.724  -2.189  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.127  -2.934  -1.050  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.582  -1.370   0.666  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.545  -1.245  -0.406  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.401  -0.183  -3.050  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.855  -1.835  -2.612  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.518  -1.025  -0.859  1.00  0.00           H  
HETATM   76  H31 UNL     1       7.498   1.437  -2.324  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.052  -0.227  -2.604  1.00  0.00           H  
HETATM   78  H33 UNL     1       9.077   1.517  -0.572  1.00  0.00           H  
HETATM   79  H34 UNL     1       9.219  -1.223  -0.217  1.00  0.00           H  
HETATM   80  H35 UNL     1       7.822  -0.791   0.913  1.00  0.00           H  
HETATM   81  H36 UNL     1       9.395   1.288   1.363  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.363   1.824   1.316  1.00  0.00           H  
HETATM   83  H38 UNL     1       5.837   0.131   1.447  1.00  0.00           H  
HETATM   84  H39 UNL     1       5.759   2.483  -2.100  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.296   3.044  -0.487  1.00  0.00           H  
HETATM   86  H41 UNL     1       7.009   2.705  -0.762  1.00  0.00           H  
HETATM   87  H42 UNL     1       3.759   1.559  -1.134  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.968   1.947   1.365  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.809   0.121   1.555  1.00  0.00           H  
HETATM   90  H45 UNL     1       1.876   2.197   0.530  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.719   0.856   1.799  1.00  0.00           H  
HETATM   92  H47 UNL     1       0.220   1.547  -1.219  1.00  0.00           H  
HETATM   93  H48 UNL     1       0.340  -0.069  -1.949  1.00  0.00           H  
HETATM   94  H49 UNL     1       1.659   1.177  -2.150  1.00  0.00           H  
HETATM   95  H50 UNL     1      -3.671  -3.486  -0.925  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.382  -3.033  -0.380  1.00  0.00           H  
HETATM   97  H52 UNL     1      -4.845  -4.763  -0.343  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.155  -4.337   0.372  1.00  0.00           H  
HETATM   99  H54 UNL     1      -2.909  -5.231   1.683  1.00  0.00           H  
HETATM  100  H55 UNL     1      -2.037  -3.779   2.147  1.00  0.00           H  
HETATM  101  H56 UNL     1      -5.977  -3.746   2.056  1.00  0.00           H  
HETATM  102  H57 UNL     1      -5.076  -5.283   1.658  1.00  0.00           H  
HETATM  103  H58 UNL     1      -4.664  -4.354   3.105  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   42
CONECT    3    4   16   48
CONECT    4    5
CONECT    5    6   14   49
CONECT    6    7
CONECT    7    8   10   50
CONECT    8    9   51   52
CONECT    9   53
CONECT   10   11   12   54
CONECT   11   55
CONECT   12   13   14   56
CONECT   13   57
CONECT   14   15   58
CONECT   15   59
CONECT   16   17   18   60
CONECT   17   61
CONECT   18   19   20   62
CONECT   19   63   64   65
CONECT   20   21   40   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   40   71
CONECT   24   25   37   72
CONECT   25   26   73   74
CONECT   26   27   27   28
CONECT   28   29   35   75
CONECT   29   30   76   77
CONECT   30   31   32   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   82   83
CONECT   35   36   37
CONECT   36   84   85   86
CONECT   37   38   87
CONECT   38   39   88   89
CONECT   39   40   90   91
CONECT   40   41
CONECT   41   92   93   94
CONECT   42   43   44   45
CONECT   43   95   96   97
CONECT   44   98   99  100
CONECT   45  101  102  103
END

HMDB0301799
     RDKit          3D
23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone
103107  0  0  0  0  0  0  0  0999 V2000
   -4.6521   -1.6701    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -2.0472    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -0.9508    0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9163    0.2423    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    0.8553    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2819    2.1266   -0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5940    1.0079    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
23-O-b-D-Glucopyranosyl-2-epi-25-methyldolichosterone	Generator
23-O-Β-D-glucopyranosyl-2-epi-25-methyldolichosterone	Generator

Chemical Formula

C₃₅H₅₈O₁₀

Average Molecular Weight

638.829

Monoisotopic Molecular Weight

638.402998076

IUPAC Name

(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C

InChI Identifier

InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1

InChI Key

NLNNWFCVCWSYSK-FHMJNPSMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	1	ALOGPS
logP	1.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.81 m³·mol⁻¹	ChemAxon
Polarizability	70.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	244.203	32859911
AllCCS	[M+H-H2O]+	243.52	32859911
AllCCS	[M+Na]+	244.967	32859911
AllCCS	[M+NH4]+	244.801	32859911
AllCCS	[M-H]-	229.9	32859911
AllCCS	[M+Na-2H]-	234.316	32859911
AllCCS	[M+HCOO]-	239.282	32859911
DeepCCS	[M-2H]-	272.455	30932474
DeepCCS	[M+Na]+	246.629	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 - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 10V, Positive-QTOF	splash10-05i9-0101908000-e778125c1ac5d99b72ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 20V, Positive-QTOF	splash10-0a6r-0203901000-6d7c55cafbb93eb60cbb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 40V, Positive-QTOF	splash10-08fr-2926800000-8a9ea0c953b4cbf455d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 10V, Negative-QTOF	splash10-002r-2200519000-8a7d45dd47e532813fae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 20V, Negative-QTOF	splash10-056r-2303903000-eb2e32aff08d5d31860b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 40V, Negative-QTOF	splash10-057l-8604900000-083bc1dd8102fd869a97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 10V, Positive-QTOF	splash10-059i-0015309000-b001426bb0cbce7dde5c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 20V, Positive-QTOF	splash10-052e-6606901000-e28c1f4933f2603b031a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 40V, Positive-QTOF	splash10-0002-9800000000-1b6fac1dfb8537c67b18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 10V, Negative-QTOF	splash10-000i-0300109000-4ba1384d9c2755eceeef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 20V, Negative-QTOF	splash10-0a4r-9601316000-f92ac82d54c4d442249a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone 40V, Negative-QTOF	splash10-0a4i-5000911000-10716d1450c6d10ac1f9	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

FDB001423

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 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone (HMDB0301799)

MOL for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D MOL for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D SDF for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D-SDF for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

PDB for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D PDB for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

SMILES for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

INCHI for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

Structure for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D Structure for HMDB0301799 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra