Showing metabocard for Cholesteryl-6-O-tetradecanoyl-a-D-glucopyranoside (MMDBc0015979)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:42:51 UTC
Update Date2022-08-31 06:40:10 UTC
Metabolite IDMMDBc0015979
Metabolite Identification
Common NameCholesteryl-6-O-tetradecanoyl-a-D-glucopyranoside
Descriptioncholesteryl-6-O-tetradecanoyl-a-D-glucopyranoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. cholesteryl-6-O-tetradecanoyl-a-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed160a0298>


  Mrv1652305152108422D          

 65 69  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fed160a0298>

Download
3D SDF for #<Metabolite:0x00007fed160a0298>

  Mrv1652305152108422D          

 65 69  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0015979

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCCC)C([H])(O)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40?,42?,43?,44?,45?,46+,47-/m1/s1

> <INCHI_KEY>
WGLLNBXQHLWMOQ-LMJRSMMMSA-N

> <FORMULA>
C47H82O7

> <MOLECULAR_WEIGHT>
759.166

> <EXACT_MASS>
758.60605498

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.51113097657395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
11.373969957333335

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
217.41920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed160a0298>
Download
PDB for #<Metabolite:0x00007fed160a0298>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0       5.084  -3.405   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.653  -0.717   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.669   3.080   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   32                                                       
CONECT   20   18   33                                                       
CONECT   21   17   41                                                       
CONECT   22   23   34                                                       
CONECT   23   22   36                                                       
CONECT   24   25   37                                                       
CONECT   25   24   38                                                       
CONECT   26   28   35                                                       
CONECT   27   29   39                                                       
CONECT   28   26   46                                                       
CONECT   29   27   47                                                       
CONECT   30   34   35                                                       
CONECT   31   40   52                                                       
CONECT   32    2    3   19                                                  
CONECT   33    4   20   37   55                                             
CONECT   34   22   30   46                                                  
CONECT   35   26   30   53   56                                             
CONECT   36   23   38   39   57                                             
CONECT   37   24   33   47   58                                             
CONECT   38   25   36   47   59                                             
CONECT   39   27   36   46   60                                             
CONECT   40   31   42   54   61                                             
CONECT   41   21   48   52                                                  
CONECT   42   40   43   49   62                                             
CONECT   43   42   44   50   63                                             
CONECT   44   43   45   51   64                                             
CONECT   45   44   53   54   65                                             
CONECT   46    5   28   34   39                                             
CONECT   47    6   29   37   38                                             
CONECT   48   41                                                            
CONECT   49   42                                                            
CONECT   50   43                                                            
CONECT   51   44                                                            
CONECT   52   31   41                                                       
CONECT   53   35   45                                                       
CONECT   54   40   45                                                       
CONECT   55   33                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   42                                                            
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

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3D PDB for #<Metabolite:0x00007fed160a0298>
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SMILES for #<Metabolite:0x00007fed160a0298>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCCC)C([H])(O)C([H])(O)C1([H])O
Download
INCHI for #<Metabolite:0x00007fed160a0298>
InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40?,42?,43?,44?,45?,46+,47-/m1/s1
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SynonymsNot Available
Molecular FormulaC47H82O7
Average Mass759.166
Monoisotopic Mass758.60605498
IUPAC Name(6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate
Traditional Name(6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCCC)C([H])(O)C([H])(O)C1([H])O
InChI Identifier
InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40?,42?,43?,44?,45?,46+,47-/m1/s1
InChI KeyWGLLNBXQHLWMOQ-LMJRSMMMSA-N