Showing metabocard for Cholesteryl-6-O-phosphatidyl-a-D-glucopyranoside (MMDBc0011877)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 03:34:55 UTC
Update Date2025-10-07 16:05:55 UTC
Metabolite IDMMDBc0011877
Metabolite Identification
Common NameCholesteryl-6-O-phosphatidyl-a-D-glucopyranoside
DescriptionCholesteryl-6-O-phosphatidyl-a-D-glucopyranoside is a phospholipid derivative belonging to the class of glycosphingolipids. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fc94c2fbc88>


  Mrv1652305152105342D          

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M  END
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3D MOL for #<Metabolite:0x00007fc94c2fbc88>

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3D SDF for #<Metabolite:0x00007fc94c2fbc88>

  Mrv1652305152105342D          

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M  END
> <DATABASE_ID>
MMDBc0011877

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCC1([H])OC([H])(O[C@@]2([H])CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]32[H])C([H])(O)C([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C68H123O13P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-61(69)76-48-55(79-62(70)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-77-82(74,75)78-50-60-63(71)64(72)65(73)66(81-60)80-54-43-45-67(6)53(47-54)39-40-56-58-42-41-57(52(5)36-34-35-51(3)4)68(58,7)46-44-59(56)67/h39,51-52,54-60,63-66,71-73H,8-38,40-50H2,1-7H3,(H,74,75)/t52-,54+,55?,56+,57-,58+,59+,60?,63?,64?,65?,66?,67+,68-/m1/s1

> <INCHI_KEY>
NXMCVIAGVDODGT-FSPOPZPRSA-N

> <FORMULA>
C68H123O13P

> <MOLECULAR_WEIGHT>
1179.693

> <EXACT_MASS>
1178.870131019

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
205

> <JCHEM_AVERAGE_POLARIZABILITY>
144.6584136387765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(hexadecanoyloxy)propoxy][(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)methoxy]phosphinic acid

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
18.118118927000005

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212386176817317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8905451881286162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657624489835

> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999996

> <JCHEM_REFRACTIVITY>
327.82259999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(hexadecanoyloxy)propoxy((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)methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fc94c2fbc88>
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PDB for #<Metabolite:0x00007fc94c2fbc88>
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     -40.010   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.016 -42.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.998 -40.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.889 -35.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.006 -29.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.918 -34.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -40.010   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -38.677   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -38.677   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -37.343   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -37.343   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -36.009   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.937 -38.370   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.462 -39.834   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.907 -37.225   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -30.675  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.821 -34.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.194 -33.370   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -24.492 -40.979   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.383 -35.761   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -28.007 -13.090   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -22.352 -34.616   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -21.339 -32.340   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -26.674 -10.780   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -22.673 -33.110   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -32.008 -10.780   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -28.007 -10.010   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -28.007 -23.870   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -25.340 -25.410   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -28.214 -16.940   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -25.134 -16.940   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -29.341 -10.780   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -26.674 -15.400   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -22.673 -23.870   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   82  P   UNK     0     -26.674 -16.940   0.000  0.00  0.00           P+0
HETATM   83  H   UNK     0     -24.413 -36.905   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -29.341 -13.860   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -20.005 -31.570   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -21.800 -36.054   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -22.673 -31.570   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -21.339 -29.260   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -26.674 -20.020   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -28.007 -22.330   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -25.340 -22.330   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -26.674 -24.640   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -24.006 -24.640   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   51                                                            
CONECT    4   51                                                            
CONECT    5   52                                                            
CONECT    6   67                                                            
CONECT    7   68                                                            
CONECT    8    1   10                                                       
CONECT    9    2   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   37                                                       
CONECT   33   31   38                                                       
CONECT   34   35   36                                                       
CONECT   35   34   51                                                       
CONECT   36   34   52                                                       
CONECT   37   32   61                                                       
CONECT   38   33   62                                                       
CONECT   39   40   53                                                       
CONECT   40   39   56                                                       
CONECT   41   42   57                                                       
CONECT   42   41   58                                                       
CONECT   43   45   54                                                       
CONECT   44   46   59                                                       
CONECT   45   43   67                                                       
CONECT   46   44   68                                                       
CONECT   47   53   54                                                       
CONECT   48   55   76                                                       
CONECT   49   55   77                                                       
CONECT   50   60   78                                                       
CONECT   51    3    4   35                                                  
CONECT   52    5   36   57   83                                             
CONECT   53   39   47   67                                                  
CONECT   54   43   47   80   84                                             
CONECT   55   48   49   79   85                                             
CONECT   56   40   58   59   86                                             
CONECT   57   41   52   68   87                                             
CONECT   58   42   56   68   88                                             
CONECT   59   44   56   67   89                                             
CONECT   60   50   63   81   90                                             
CONECT   61   37   69   76                                                  
CONECT   62   38   70   79                                                  
CONECT   63   60   64   71   91                                             
CONECT   64   63   65   72   92                                             
CONECT   65   64   66   73   93                                             
CONECT   66   65   80   81   94                                             
CONECT   67    6   45   53   59                                             
CONECT   68    7   46   57   58                                             
CONECT   69   61                                                            
CONECT   70   62                                                            
CONECT   71   63                                                            
CONECT   72   64                                                            
CONECT   73   65                                                            
CONECT   74   82                                                            
CONECT   75   82                                                            
CONECT   76   48   61                                                       
CONECT   77   49   82                                                       
CONECT   78   50   82                                                       
CONECT   79   55   62                                                       
CONECT   80   54   66                                                       
CONECT   81   60   66                                                       
CONECT   82   74   75   77   78                                             
CONECT   83   52                                                            
CONECT   84   54                                                            
CONECT   85   55                                                            
CONECT   86   56                                                            
CONECT   87   57                                                            
CONECT   88   58                                                            
CONECT   89   59                                                            
CONECT   90   60                                                            
CONECT   91   63                                                            
CONECT   92   64                                                            
CONECT   93   65                                                            
CONECT   94   66                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

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3D PDB for #<Metabolite:0x00007fc94c2fbc88>
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SMILES for #<Metabolite:0x00007fc94c2fbc88>
[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCC1([H])OC([H])(O[C@@]2([H])CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]32[H])C([H])(O)C([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007fc94c2fbc88>
InChI=1S/C68H123O13P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-61(69)76-48-55(79-62(70)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-77-82(74,75)78-50-60-63(71)64(72)65(73)66(81-60)80-54-43-45-67(6)53(47-54)39-40-56-58-42-41-57(52(5)36-34-35-51(3)4)68(58,7)46-44-59(56)67/h39,51-52,54-60,63-66,71-73H,8-38,40-50H2,1-7H3,(H,74,75)/t52-,54+,55?,56+,57-,58+,59+,60?,63?,64?,65?,66?,67+,68-/m1/s1
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SynonymsNot Available
Molecular FormulaC68H123O13P
Average Mass1179.693
Monoisotopic Mass1178.870131019
IUPAC Name[2,3-bis(hexadecanoyloxy)propoxy][(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)methoxy]phosphinic acid
Traditional Name2,3-bis(hexadecanoyloxy)propoxy((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)methoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCC1([H])OC([H])(O[C@@]2([H])CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]32[H])C([H])(O)C([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C68H123O13P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-61(69)76-48-55(79-62(70)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-77-82(74,75)78-50-60-63(71)64(72)65(73)66(81-60)80-54-43-45-67(6)53(47-54)39-40-56-58-42-41-57(52(5)36-34-35-51(3)4)68(58,7)46-44-59(56)67/h39,51-52,54-60,63-66,71-73H,8-38,40-50H2,1-7H3,(H,74,75)/t52-,54+,55?,56+,57-,58+,59+,60?,63?,64?,65?,66?,67+,68-/m1/s1
InChI KeyNXMCVIAGVDODGT-FSPOPZPRSA-N