MiMeDB: Showing metabocard for Glycolipid G4 (MMDBc0008455)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:17:45 UTC

Update Date

2022-08-31 06:28:37 UTC

Metabolite ID

MMDBc0008455

Metabolite Identification

Common Name

Glycolipid G4

Description

Glycolipid 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

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₃₉H₇₆O₉

Average Mass

689.028

Monoisotopic Mass

688.548934027

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 Number

Not 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 Key

KXVPTNXIMHJUIC-UWFVVKHLSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylalkylacylglycerols

Alternative Parents

Substituents

Glycosylalkylacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Glycerol ether
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	8.15	ALOGPS
logP	9.72	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	191.16 m³·mol⁻¹	ChemAxon
Polarizability	86.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human ; Human saliva	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585305

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Glycolipid G4 (MMDBc0008455)

MOL for #<Metabolite:0x00007fed1456e4c0>

3D MOL for #<Metabolite:0x00007fed1456e4c0>

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3D-SDF for #<Metabolite:0x00007fed1456e4c0>

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Structure for #<Metabolite:0x00007fed1456e4c0>

3D Structure for #<Metabolite:0x00007fed1456e4c0>