Showing metabocard for Glycolipid G4 (MMDBc0008455)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:17:45 UTC
Update Date2022-08-31 06:28:37 UTC
Metabolite IDMMDBc0008455
Metabolite Identification
Common NameGlycolipid G4
DescriptionGlycolipid G4 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 small amount of articles have been published on Glycolipid G4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923c72c8a8>


  Mrv1652305152103172D          

 54 54  0  0  1  0            999 V2000
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  1  0  0  0
 35 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 30  1  0  0  0  0
 41 35  2  0  0  0  0
 36 42  1  6  0  0  0
 43 37  1  0  0  0  0
 38 44  1  6  0  0  0
 45 29  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 39 46  1  6  0  0  0
 33 47  1  6  0  0  0
 47 35  1  0  0  0  0
 48 34  1  0  0  0  0
 48 39  1  0  0  0  0
 33 49  1  6  0  0  0
 34 50  1  6  0  0  0
 36 51  1  1  0  0  0
 52 37  1  0  0  0  0
 38 53  1  1  0  0  0
 39 54  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923c72c8a8>

Download
3D SDF for #<Metabolite:0x00007f923c72c8a8>

  Mrv1652305152103172D          

 54 54  0  0  1  0            999 V2000
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  1  0  0  0
 35 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 30  1  0  0  0  0
 41 35  2  0  0  0  0
 36 42  1  6  0  0  0
 43 37  1  0  0  0  0
 38 44  1  6  0  0  0
 45 29  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 39 46  1  6  0  0  0
 33 47  1  6  0  0  0
 47 35  1  0  0  0  0
 48 34  1  0  0  0  0
 48 39  1  0  0  0  0
 33 49  1  6  0  0  0
 34 50  1  6  0  0  0
 36 51  1  1  0  0  0
 52 37  1  0  0  0  0
 38 53  1  1  0  0  0
 39 54  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008455

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37?,38+,39-/m0/s1

> <INCHI_KEY>
KXVPTNXIMHJUIC-UWFVVKHLSA-N

> <FORMULA>
C39H76O9

> <MOLECULAR_WEIGHT>
689.028

> <EXACT_MASS>
688.548934027

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.67503080792847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
9.723916402333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206017300669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210857060908852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108342232503

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
191.15559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f923c72c8a8>
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PDB for #<Metabolite:0x00007f923c72c8a8>
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      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      61.349   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      60.016   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      58.682   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      57.348   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      56.015   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.681   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.347   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      52.013   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.680   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.012   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.678   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.343  13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      42.678  13.860   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      42.678   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      38.677  16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      36.009  11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      37.343   7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      38.677  10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      41.344   6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      38.677   8.470   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      40.010  15.400   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      37.343  15.400   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      38.677  13.090   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      36.009  13.090   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      37.343  10.780   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   29                                                       
CONECT   28   26   35                                                       
CONECT   29   27   45                                                       
CONECT   30   34   40                                                       
CONECT   31   33   45                                                       
CONECT   32   33   46                                                       
CONECT   33   31   32   47   49                                             
CONECT   34   30   36   48   50                                             
CONECT   35   28   41   47                                                  
CONECT   36   34   37   42   51                                             
CONECT   37   36   38   43   52                                             
CONECT   38   37   39   44   53                                             
CONECT   39   38   46   48   54                                             
CONECT   40   30                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   29   31                                                       
CONECT   46   32   39                                                       
CONECT   47   33   35                                                       
CONECT   48   34   39                                                       
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

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3D PDB for #<Metabolite:0x00007f923c72c8a8>
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SMILES for #<Metabolite:0x00007f923c72c8a8>
[H][C@](COCCCCCCCCCCCCCCC)(CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f923c72c8a8>
InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37?,38+,39-/m0/s1
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SynonymsNot Available
Molecular FormulaC39H76O9
Average Mass689.028
Monoisotopic Mass688.548934027
IUPAC Name(2S)-1-(pentadecyloxy)-3-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate
Traditional Name(2S)-1-(pentadecyloxy)-3-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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@@]1([H])O)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37?,38+,39-/m0/s1
InChI KeyKXVPTNXIMHJUIC-UWFVVKHLSA-N