Showing metabocard for PGL K7 (MMDBc0016738)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 07:18:28 UTC
Update Date2025-10-07 16:06:35 UTC
Metabolite IDMMDBc0016738
Metabolite Identification
Common NamePGL K7
DescriptionPGL K7 is a metabolite belonging to the class of polyunsaturated fatty acids. 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:0x00007f9a8eac8368>


  Mrv1652305152109182D          

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M  END
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3D MOL for #<Metabolite:0x00007f9a8eac8368>

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3D SDF for #<Metabolite:0x00007f9a8eac8368>

  Mrv1652305152109182D          

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   -8.2500   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   17.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   16.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 31 20  1  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 23  1  0  0  0  0
 38 29  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 17  1  0  0  0  0
 40 30  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 41  1  0  0  0  0
 44 35  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 47  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 52 46  1  0  0  0  0
 53 49  1  0  0  0  0
 54 48  1  0  0  0  0
 41 55  1  1  0  0  0
 42 56  1  6  0  0  0
 57 43  1  0  0  0  0
 58 50  2  0  0  0  0
 59 51  2  0  0  0  0
 60 10  1  0  0  0  0
 60 40  1  0  0  0  0
 61 11  1  0  0  0  0
 44 61  1  6  0  0  0
 62 12  1  0  0  0  0
 62 46  1  0  0  0  0
 63 13  1  0  0  0  0
 63 48  1  0  0  0  0
 64 14  1  0  0  0  0
 64 49  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 54  1  0  0  0  0
 67 35  1  0  0  0  0
 67 53  1  0  0  0  0
 68 38  1  0  0  0  0
 68 50  1  0  0  0  0
 69 39  1  0  0  0  0
 69 51  1  0  0  0  0
 70 37  1  0  0  0  0
 53 70  1  6  0  0  0
 71 45  1  0  0  0  0
 52 71  1  6  0  0  0
 72 47  1  0  0  0  0
 54 72  1  6  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 35  1  0  0  0  0
 79 38  1  0  0  0  0
 80 39  1  0  0  0  0
 81 40  1  0  0  0  0
 41 82  1  6  0  0  0
 42 83  1  1  0  0  0
 84 43  1  0  0  0  0
 44 85  1  1  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
 90 49  1  0  0  0  0
 52 91  1  1  0  0  0
 53 92  1  1  0  0  0
 54 93  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016738

> <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])(OC)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/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1

> <INCHI_KEY>
ZJRJSIZMEQJVPK-HRVLAFQOSA-N

> <FORMULA>
C54H92O18

> <MOLECULAR_WEIGHT>
1029.312

> <EXACT_MASS>
1028.628366122

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
115.81514801043909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
8.899573203

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.242944985453434

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59991889700392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.463751104892147

> <JCHEM_POLAR_SURFACE_AREA>
214.81999999999996

> <JCHEM_REFRACTIVITY>
264.3333

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 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}-3,5-dimethoxy-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:0x00007f9a8eac8368>
Download
PDB for #<Metabolite:0x00007f9a8eac8368>
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       7.700  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  12.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.320  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.010  17.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.027  17.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  16.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.400  32.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.780  29.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.160  27.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.010  12.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.470  28.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.020  27.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.400  24.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.470  20.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930  15.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550  15.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930  17.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.390  17.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  15.194   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770  15.194   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.700  16.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620  19.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.310  23.196   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.310  20.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.850  23.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.850  20.528   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  21.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310  20.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.240  16.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.620  16.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  16.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.170  31.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.550  28.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.930  25.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.540  21.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.620  21.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080  19.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.770  20.528   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.010  15.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.710  31.198   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.090  28.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.480  29.864   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.470  25.863   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.860  27.197   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.710  28.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.240  24.529   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.090  25.863   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.470  23.196   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.080  16.527   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.770  17.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.170  28.530   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.930  23.196   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.550  25.863   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -18.480  32.532   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.860  29.864   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -20.020  29.864   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.310  15.194   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.016  16.956   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.240  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.240  27.197   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.480  27.197   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.860  24.529   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.240  21.862   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.400  29.864   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.780  27.197   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.160  24.529   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.310  17.861   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.000  19.195   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.160  21.862   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -15.400  27.197   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -10.780  24.529   0.000  0.00  0.00           O+0
HETATM   73  H   UNK     0       8.470  17.861   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.850  17.861   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.770  15.194   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -16.940  32.532   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -12.320  29.864   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.700  27.197   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.850  20.528   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.540  21.862   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.780  16.527   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -19.250  31.198   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -14.630  28.530   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -16.940  29.864   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.010  25.863   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.320  27.197   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -19.250  28.530   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.700  24.529   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -14.630  25.863   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.010  23.196   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -16.940  27.197   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.700  21.862   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.320  24.529   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14   64                                                            
CONECT   15    1   20                                                       
CONECT   16    2   21                                                       
CONECT   17    3   40                                                       
CONECT   18   19   22                                                       
CONECT   19   18   23                                                       
CONECT   20   15   31                                                       
CONECT   21   16   32                                                       
CONECT   22   18   30                                                       
CONECT   23   19   38                                                       
CONECT   24   26   36                                                       
CONECT   25   27   36                                                       
CONECT   26   24   37                                                       
CONECT   27   25   37                                                       
CONECT   28   36   39                                                       
CONECT   29   38   39                                                       
CONECT   30    4   22   40   73                                             
CONECT   31    5   20   50   74                                             
CONECT   32    6   21   51   75                                             
CONECT   33    7   41   65   76                                             
CONECT   34    8   42   66   77                                             
CONECT   35    9   44   67   78                                             
CONECT   36   24   25   28                                                  
CONECT   37   26   27   70                                                  
CONECT   38   23   29   68   79                                             
CONECT   39   28   29   69   80                                             
CONECT   40   17   30   60   81                                             
CONECT   41   33   43   55   82                                             
CONECT   42   34   45   56   83                                             
CONECT   43   41   46   57   84                                             
CONECT   44   35   47   61   85                                             
CONECT   45   42   48   71   86                                             
CONECT   46   43   52   62   87                                             
CONECT   47   44   49   72   88                                             
CONECT   48   45   54   63   89                                             
CONECT   49   47   53   64   90                                             
CONECT   50   31   58   68                                                  
CONECT   51   32   59   69                                                  
CONECT   52   46   65   71   91                                             
CONECT   53   49   67   70   92                                             
CONECT   54   48   66   72   93                                             
CONECT   55   41                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   10   40                                                       
CONECT   61   11   44                                                       
CONECT   62   12   46                                                       
CONECT   63   13   48                                                       
CONECT   64   14   49                                                       
CONECT   65   33   52                                                       
CONECT   66   34   54                                                       
CONECT   67   35   53                                                       
CONECT   68   38   50                                                       
CONECT   69   39   51                                                       
CONECT   70   37   53                                                       
CONECT   71   45   52                                                       
CONECT   72   47   54                                                       
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
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   49                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
CONECT   93   54                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

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3D PDB for #<Metabolite:0x00007f9a8eac8368>
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SMILES for #<Metabolite:0x00007f9a8eac8368>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)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:0x00007f9a8eac8368>
InChI=1S/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1
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SynonymsNot Available
Molecular FormulaC54H92O18
Average Mass1029.312
Monoisotopic Mass1028.628366122
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}-3,5-dimethoxy-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}-3,5-dimethoxy-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])(OC)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/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1
InChI KeyZJRJSIZMEQJVPK-HRVLAFQOSA-N