Showing metabocard for 6-O-(6-O-pentadecanoyl-α-D-glucopyranosyl)-1-O-pentadecanoyl-α-D-glucopyranose (MMDBc0006792)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:11:53 UTC
Update Date2022-08-31 06:26:01 UTC
Metabolite IDMMDBc0006792
Metabolite Identification
Common Name6-O-(6-O-pentadecanoyl-α-D-glucopyranosyl)-1-O-pentadecanoyl-α-D-glucopyranose
Description6-O-(6-O-Pentadecanoyl-alpha-D-glucopyranosyl)-1-O-pentadecanoyl-alpha-D-glucopyranose belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 6-O-(6-O-Pentadecanoyl-alpha-D-glucopyranosyl)-1-O-pentadecanoyl-alpha-D-glucopyranose.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb052aab10>


  Mrv1652305152102112D          

 65 66  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb052aab10>

Download
3D SDF for #<Metabolite:0x00007fdb052aab10>

  Mrv1652305152102112D          

 65 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0006792

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)O[C@]([H])(OC[C@@]2([H])O[C@]([H])(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(43)51-29-31-35(45)37(47)39(49)41(53-31)52-30-32-36(46)38(48)40(50)42(54-32)55-34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-42,45-50H,3-30H2,1-2H3/t31-,32-,35-,36-,37+,38+,39-,40-,41+,42-/m1/s1

> <INCHI_KEY>
XMMJYHIYCFEHRW-AZCUGFHVSA-N

> <FORMULA>
C42H78O13

> <MOLECULAR_WEIGHT>
791.073

> <EXACT_MASS>
790.544242572

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.55948934097515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(pentadecanoyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl pentadecanoate

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
8.249595610999997

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428245542564554

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904067277957445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648688396770667

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
206.31750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(pentadecanoyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb052aab10>
Download
PDB for #<Metabolite:0x00007fdb052aab10>
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     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667 -24.640   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335 -20.020   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.670 -26.950   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.338 -25.410   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.338 -22.330   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       5.335 -21.560   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.003 -23.870   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.668 -19.250   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.337 -26.180   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.002 -21.560   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.670 -23.870   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      16.004 -26.180   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.669 -21.560   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      17.338 -23.870   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   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   33                                                       
CONECT   28   26   34                                                       
CONECT   29   31   51                                                       
CONECT   30   32   52                                                       
CONECT   31   29   35   53   56                                             
CONECT   32   30   36   54   57                                             
CONECT   33   27   43   51                                                  
CONECT   34   28   44   55                                                  
CONECT   35   31   37   45   58                                             
CONECT   36   32   38   46   59                                             
CONECT   37   35   39   47   60                                             
CONECT   38   36   40   48   61                                             
CONECT   39   37   41   49   62                                             
CONECT   40   38   42   50   63                                             
CONECT   41   39   52   53   64                                             
CONECT   42   40   54   55   65                                             
CONECT   43   33                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
CONECT   51   29   33                                                       
CONECT   52   30   41                                                       
CONECT   53   31   41                                                       
CONECT   54   32   42                                                       
CONECT   55   34   42                                                       
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

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3D PDB for #<Metabolite:0x00007fdb052aab10>
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SMILES for #<Metabolite:0x00007fdb052aab10>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)O[C@]([H])(OC[C@@]2([H])O[C@]([H])(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O
Download
INCHI for #<Metabolite:0x00007fdb052aab10>
InChI=1S/C42H78O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(43)51-29-31-35(45)37(47)39(49)41(53-31)52-30-32-36(46)38(48)40(50)42(54-32)55-34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-42,45-50H,3-30H2,1-2H3/t31-,32-,35-,36-,37+,38+,39-,40-,41+,42-/m1/s1
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Synonyms
ValueSource
6-O-(6-O-Pentadecanoyl-a-D-glucopyranosyl)-1-O-pentadecanoyl-a-D-glucopyranoseGenerator
6-O-(6-O-Pentadecanoyl-α-D-glucopyranosyl)-1-O-pentadecanoyl-α-D-glucopyranoseGenerator
Molecular FormulaC42H78O13
Average Mass791.073
Monoisotopic Mass790.544242572
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(pentadecanoyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl pentadecanoate
Traditional Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(pentadecanoyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)O[C@]([H])(OC[C@@]2([H])O[C@]([H])(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O
InChI Identifier
InChI=1S/C42H78O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(43)51-29-31-35(45)37(47)39(49)41(53-31)52-30-32-36(46)38(48)40(50)42(54-32)55-34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-42,45-50H,3-30H2,1-2H3/t31-,32-,35-,36-,37+,38+,39-,40-,41+,42-/m1/s1
InChI KeyXMMJYHIYCFEHRW-AZCUGFHVSA-N