Showing metabocard for Glycolipid G3 (MMDBc0003489)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:30:53 UTC
Update Date2022-08-31 06:20:57 UTC
Metabolite IDMMDBc0003489
Metabolite Identification
Common NameGlycolipid G3
DescriptionGlycolipid G3 belongs to the class of organic compounds known as glycosylalkylacylglycerols. These are glycosylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ether linkage, and an ester linkage. Based on a literature review a significant number of articles have been published on Glycolipid G3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb1048fd08>


  Mrv1652305142123302D          

 86 87  0  0  1  0            999 V2000
    1.6488   11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936   16.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2585   12.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2693   16.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   17.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9945   13.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   12.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1701   13.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   13.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5655   18.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7304   13.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   13.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7411   17.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9060   13.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3014   18.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x00007fdb1048fd08>

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3D SDF for #<Metabolite:0x00007fdb1048fd08>

  Mrv1652305142123302D          

 86 87  0  0  1  0            999 V2000
    1.6488   11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936   16.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2585   12.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8296   17.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6823   12.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7720   21.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   20.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7063   18.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2332   18.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   22.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   23.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782   19.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323   21.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683   22.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   20.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423   19.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514   19.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232   21.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 44  1  6  0  0  0
 50 47  1  1  0  0  0
 51 41  1  0  0  0  0
 52 42  1  0  0  0  0
 53 50  1  0  0  0  0
 54 49  1  0  0  0  0
 55 53  1  0  0  0  0
 56 55  1  0  0  0  0
 58 54  1  0  0  0  0
 58 57  1  0  0  0  0
 59 57  1  0  0  0  0
 60 56  1  0  0  0  0
 61 44  1  0  0  0  0
 62 51  2  0  0  0  0
 63 52  2  0  0  0  0
 53 64  1  6  0  0  0
 54 65  1  1  0  0  0
 55 66  1  6  0  0  0
 56 67  1  6  0  0  0
 57 68  1  1  0  0  0
 69 43  1  0  0  0  0
 69 45  1  0  0  0  0
 70 47  1  0  0  0  0
 70 51  1  0  0  0  0
 71 46  1  0  0  0  0
 59 71  1  1  0  0  0
 72 48  1  0  0  0  0
 72 52  1  0  0  0  0
 73 49  1  0  0  0  0
 73 59  1  0  0  0  0
 74 50  1  0  0  0  0
 74 60  1  0  0  0  0
 75 58  1  0  0  0  0
 60 75  1  6  0  0  0
 76 48  1  0  0  0  0
 49 77  1  1  0  0  0
 50 78  1  6  0  0  0
 53 79  1  1  0  0  0
 54 80  1  6  0  0  0
 55 81  1  6  0  0  0
 56 82  1  1  0  0  0
 57 83  1  6  0  0  0
 84 58  1  0  0  0  0
 59 85  1  6  0  0  0
 60 86  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003489

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48?,49-,50-,53-,54-,55+,56-,57-,58?,59+,60-/m1/s1

> <INCHI_KEY>
HALHDMQECQAMSZ-LKJLMDQKSA-N

> <FORMULA>
C60H114O15

> <MOLECULAR_WEIGHT>
1075.557

> <EXACT_MASS>
1074.815772971

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
132.67445375723509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
14.429565994000003

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.460698273760329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941058248577521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906463398927

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
292.55930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb1048fd08>
Download
PDB for #<Metabolite:0x00007fdb1048fd08>
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       3.078  21.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.241  31.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.549  23.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.617  21.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.703  31.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.010  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.882  32.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.190  24.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874  23.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.343  32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.651  24.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.592  24.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.522  33.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.830  25.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.131  24.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.983  33.584   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.291  25.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.849  25.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.163  34.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.470  26.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.388  26.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.624  34.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.932  26.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.106  27.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.803  36.131   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.111  28.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.645  27.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.264  36.072   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.572  28.075   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.363  28.786   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.444  37.375   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.751  29.378   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.902  28.845   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.905  37.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.212  29.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.620  30.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.084  38.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.392  30.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.159  30.267   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.545  38.559   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.853  30.563   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.877  31.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.056  32.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.134  33.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.391  34.472   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.365  41.106   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673  33.110   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.774  34.295   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.826  41.047   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.724  39.862   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.032  31.866   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005  42.350   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.953  35.598   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.466  42.291   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.748  40.928   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.210  37.019   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.672  36.960   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.031  35.716   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.569  39.625   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.517  32.873   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      25.442  41.225   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      25.750  33.228   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.723  43.712   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.415  35.538   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.646  43.594   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.209  40.869   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.929  38.382   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.416  31.688   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      23.185  39.803   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.570  35.775   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      23.493  31.807   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.313  34.354   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      20.108  39.685   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      17.851  38.263   0.000  0.00  0.00           O+0
HETATM   76  H   UNK     0      21.852  34.413   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      17.235  34.235   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      21.544  42.409   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      19.184  43.653   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      17.133  36.901   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      19.287  40.988   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      16.927  42.232   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      19.390  38.322   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      19.492  35.657   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      21.749  37.078   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      17.030  39.566   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   51                                                       
CONECT   42   39   52                                                       
CONECT   43   40   69                                                       
CONECT   44   49   61                                                       
CONECT   45   48   69                                                       
CONECT   46   48   71                                                       
CONECT   47   50   70                                                       
CONECT   48   45   46   72   76                                             
CONECT   49   44   54   73   77                                             
CONECT   50   47   53   74   78                                             
CONECT   51   41   62   70                                                  
CONECT   52   42   63   72                                                  
CONECT   53   50   55   64   79                                             
CONECT   54   49   58   65   80                                             
CONECT   55   53   56   66   81                                             
CONECT   56   55   60   67   82                                             
CONECT   57   58   59   68   83                                             
CONECT   58   54   57   75   84                                             
CONECT   59   57   71   73   85                                             
CONECT   60   56   74   75   86                                             
CONECT   61   44                                                            
CONECT   62   51                                                            
CONECT   63   52                                                            
CONECT   64   53                                                            
CONECT   65   54                                                            
CONECT   66   55                                                            
CONECT   67   56                                                            
CONECT   68   57                                                            
CONECT   69   43   45                                                       
CONECT   70   47   51                                                       
CONECT   71   46   59                                                       
CONECT   72   48   52                                                       
CONECT   73   49   59                                                       
CONECT   74   50   60                                                       
CONECT   75   58   60                                                       
CONECT   76   48                                                            
CONECT   77   49                                                            
CONECT   78   50                                                            
CONECT   79   53                                                            
CONECT   80   54                                                            
CONECT   81   55                                                            
CONECT   82   56                                                            
CONECT   83   57                                                            
CONECT   84   58                                                            
CONECT   85   59                                                            
CONECT   86   60                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

Download
3D PDB for #<Metabolite:0x00007fdb1048fd08>
Download
SMILES for #<Metabolite:0x00007fdb1048fd08>
[H]C(COCCCCCCCCCCCCCCC)(CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]2([H])O[C@]([H])(COC(=O)CCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x00007fdb1048fd08>
InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48?,49-,50-,53-,54-,55+,56-,57-,58?,59+,60-/m1/s1
Download
SynonymsNot Available
Molecular FormulaC60H114O15
Average Mass1075.557
Monoisotopic Mass1074.815772971
IUPAC Name1-{[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
Traditional Name1-{[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H]C(COCCCCCCCCCCCCCCC)(CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]2([H])O[C@]([H])(COC(=O)CCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48?,49-,50-,53-,54-,55+,56-,57-,58?,59+,60-/m1/s1
InChI KeyHALHDMQECQAMSZ-LKJLMDQKSA-N