Showing metabocard for PGL K8 (MMDBc0002304)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-14 20:45:38 UTC
Update Date2025-10-07 16:04:34 UTC
Metabolite IDMMDBc0002304
Metabolite Identification
Common NamePGL K8
DescriptionPGL K8 is a metabolite belonging to the class of phospholipids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab375df78>


  Mrv1652305142122452D          

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M  END
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3D MOL for #<Metabolite:0x00007f9ab375df78>

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3D SDF for #<Metabolite:0x00007f9ab375df78>

  Mrv1652305142122452D          

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   -7.2039   17.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   12.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   14.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   17.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   15.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   12.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   10.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   10.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   19.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   18.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   13.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   14.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   11.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   19.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   16.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   17.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   18.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   15.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   17.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   14.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   16.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   14.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   15.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 29  4  1  0  0  0  0
 29 21  1  0  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 20  1  0  0  0  0
 32  7  1  0  0  0  0
 33  8  1  0  0  0  0
 34  9  1  0  0  0  0
 35 23  2  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 16  1  0  0  0  0
 39 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 48  1  0  0  0  0
 40 54  1  1  0  0  0
 41 55  1  6  0  0  0
 42 56  1  6  0  0  0
 57 43  1  0  0  0  0
 58 49  2  0  0  0  0
 59 50  2  0  0  0  0
 60 10  1  0  0  0  0
 60 39  1  0  0  0  0
 61 11  1  0  0  0  0
 61 46  1  0  0  0  0
 62 12  1  0  0  0  0
 62 47  1  0  0  0  0
 63 13  1  0  0  0  0
 63 48  1  0  0  0  0
 64 32  1  0  0  0  0
 64 51  1  0  0  0  0
 65 33  1  0  0  0  0
 65 52  1  0  0  0  0
 66 34  1  0  0  0  0
 66 53  1  0  0  0  0
 67 37  1  0  0  0  0
 67 49  1  0  0  0  0
 68 38  1  0  0  0  0
 68 50  1  0  0  0  0
 69 36  1  0  0  0  0
 52 69  1  6  0  0  0
 70 45  1  0  0  0  0
 51 70  1  6  0  0  0
 71 44  1  0  0  0  0
 53 71  1  6  0  0  0
 72 29  1  0  0  0  0
 73 30  1  0  0  0  0
 74 31  1  0  0  0  0
 75 32  1  0  0  0  0
 76 33  1  0  0  0  0
 77 34  1  0  0  0  0
 78 37  1  0  0  0  0
 79 38  1  0  0  0  0
 80 39  1  0  0  0  0
 40 81  1  6  0  0  0
 41 82  1  1  0  0  0
 42 83  1  1  0  0  0
 84 43  1  0  0  0  0
 85 44  1  0  0  0  0
 86 45  1  0  0  0  0
 87 46  1  0  0  0  0
 88 47  1  0  0  0  0
 89 48  1  0  0  0  0
 51 90  1  1  0  0  0
 52 91  1  1  0  0  0
 53 92  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002304

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1

> <INCHI_KEY>
NHXHDQFTVZUNTA-IHDDPFCSSA-N

> <FORMULA>
C53H90O18

> <MOLECULAR_WEIGHT>
1015.285

> <EXACT_MASS>
1014.612716058

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.86327532010462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.256446699333331

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992113489391684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486296502098224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5614107098088756

> <JCHEM_POLAR_SURFACE_AREA>
225.81999999999996

> <JCHEM_REFRACTIVITY>
259.5821

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9ab375df78>
Download
PDB for #<Metabolite:0x00007f9ab375df78>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       5.033  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897  17.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.653  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.343  22.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.360  21.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.207  21.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.067  37.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.827  31.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.447  34.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.343  17.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.687  31.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.137  25.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.067  29.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.263  19.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.883  19.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.263  22.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.723  22.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.723  19.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.897  19.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.033  21.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.953  23.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.977  27.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.977  25.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.517  27.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.517  25.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  26.482   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.357  25.148   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.573  21.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.953  21.147   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  21.147   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.837  35.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.597  30.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.217  33.150   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.207  26.482   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.287  26.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.413  23.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.897  25.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.343  19.814   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.377  35.818   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.137  30.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.757  33.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.147  34.484   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.907  29.149   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.527  31.817   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.377  33.150   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.137  27.816   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.757  30.483   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.413  21.147   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.897  22.481   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.837  33.150   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.597  27.816   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.217  30.483   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -21.147  37.152   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.907  31.817   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -16.527  34.484   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -22.687  34.484   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.357  19.814   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.651  21.576   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.573  18.480   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -21.147  31.817   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -11.907  26.482   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -16.527  29.149   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -18.067  34.484   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.827  29.149   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -13.447  31.817   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.357  22.481   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667  23.815   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.827  26.482   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -18.067  31.817   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -13.447  29.149   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0       5.803  22.481   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.183  19.814   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.437  19.814   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -19.607  37.152   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.367  31.817   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -14.987  34.484   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.183  25.148   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.127  26.482   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.113  21.147   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -21.917  35.818   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -12.677  30.483   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -17.297  33.150   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -19.607  34.484   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.367  29.149   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -14.987  31.817   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -21.917  33.150   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -12.677  27.816   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -17.297  30.483   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -19.607  31.817   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.367  26.482   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -14.987  29.149   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14    1   19                                                       
CONECT   15    2   20                                                       
CONECT   16    3   39                                                       
CONECT   17   18   21                                                       
CONECT   18   17   22                                                       
CONECT   19   14   30                                                       
CONECT   20   15   31                                                       
CONECT   21   17   29                                                       
CONECT   22   18   37                                                       
CONECT   23   25   35                                                       
CONECT   24   26   35                                                       
CONECT   25   23   36                                                       
CONECT   26   24   36                                                       
CONECT   27   35   38                                                       
CONECT   28   37   38                                                       
CONECT   29    4   21   39   72                                             
CONECT   30    5   19   49   73                                             
CONECT   31    6   20   50   74                                             
CONECT   32    7   40   64   75                                             
CONECT   33    8   41   65   76                                             
CONECT   34    9   42   66   77                                             
CONECT   35   23   24   27                                                  
CONECT   36   25   26   69                                                  
CONECT   37   22   28   67   78                                             
CONECT   38   27   28   68   79                                             
CONECT   39   16   29   60   80                                             
CONECT   40   32   43   54   81                                             
CONECT   41   33   44   55   82                                             
CONECT   42   34   45   56   83                                             
CONECT   43   40   46   57   84                                             
CONECT   44   41   47   71   85                                             
CONECT   45   42   48   70   86                                             
CONECT   46   43   51   61   87                                             
CONECT   47   44   52   62   88                                             
CONECT   48   45   53   63   89                                             
CONECT   49   30   58   67                                                  
CONECT   50   31   59   68                                                  
CONECT   51   46   64   70   90                                             
CONECT   52   47   65   69   91                                             
CONECT   53   48   66   71   92                                             
CONECT   54   40                                                            
CONECT   55   41                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   49                                                            
CONECT   59   50                                                            
CONECT   60   10   39                                                       
CONECT   61   11   46                                                       
CONECT   62   12   47                                                       
CONECT   63   13   48                                                       
CONECT   64   32   51                                                       
CONECT   65   33   52                                                       
CONECT   66   34   53                                                       
CONECT   67   37   49                                                       
CONECT   68   38   50                                                       
CONECT   69   36   52                                                       
CONECT   70   45   51                                                       
CONECT   71   44   53                                                       
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   51                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

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3D PDB for #<Metabolite:0x00007f9ab375df78>
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SMILES for #<Metabolite:0x00007f9ab375df78>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC
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INCHI for #<Metabolite:0x00007f9ab375df78>
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1
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SynonymsNot Available
Molecular FormulaC53H90O18
Average Mass1015.285
Monoisotopic Mass1014.612716058
IUPAC Name1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate
Traditional Name1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate
CAS Registry NumberNot Available
SMILES
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC
InChI Identifier
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1
InChI KeyNHXHDQFTVZUNTA-IHDDPFCSSA-N