MiMeDB: Showing metabocard for Glycolipid G2 (MMDBc0006389)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:37:21 UTC

Update Date

2022-08-31 06:25:15 UTC

Metabolite ID

MMDBc0006389

Metabolite Identification

Common Name

Glycolipid G2

Description

Glycolipid G2 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. Glycolipid G2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101372D          

 70 71  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
   17.8618    5.3625    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  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  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
   17.1473    6.6000    0.0000 C   0  0  2  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
   17.1473    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 C   0  0  2  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
   20.0052    7.4250    0.0000 C   0  0  0  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
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 O   0  0  0  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
   16.4328    6.1875    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
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    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
   18.5762    6.6000    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
   20.7197    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    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
   16.4328    7.0125    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
   17.1473    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    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
   20.7197    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
   18.5762    8.2500    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
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  6  0  0  0
 36 31  1  1  0  0  0
 37 28  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 43 39  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 37  2  0  0  0  0
 38 49  1  1  0  0  0
 39 50  1  6  0  0  0
 40 51  1  6  0  0  0
 41 52  1  6  0  0  0
 42 53  1  6  0  0  0
 54 29  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 44 55  1  6  0  0  0
 56 34  1  0  0  0  0
 56 37  1  0  0  0  0
 57 36  1  0  0  0  0
 57 44  1  0  0  0  0
 58 35  1  0  0  0  0
 58 45  1  0  0  0  0
 59 43  1  0  0  0  0
 45 59  1  1  0  0  0
 60 34  1  0  0  0  0
 35 61  1  1  0  0  0
 36 62  1  6  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
 40 65  1  1  0  0  0
 41 66  1  6  0  0  0
 42 67  1  1  0  0  0
 68 43  1  0  0  0  0
 44 69  1  1  0  0  0
 45 70  1  6  0  0  0
M  END


  Mrv1652305152101372D          

 70 71  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
   17.8618    5.3625    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  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  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
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   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.8618    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.7197    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 O   0  0  0  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
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   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    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
   18.5762    6.6000    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
   20.7197    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    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
   16.4328    7.0125    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
   17.1473    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    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
   20.7197    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
   18.5762    8.2500    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
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 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 46 30  1  0  0  0  0
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 39 50  1  6  0  0  0
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 54 29  1  0  0  0  0
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 55 33  1  0  0  0  0
 44 55  1  6  0  0  0
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 56 37  1  0  0  0  0
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 58 35  1  0  0  0  0
 58 45  1  0  0  0  0
 59 43  1  0  0  0  0
 45 59  1  1  0  0  0
 60 34  1  0  0  0  0
 35 61  1  1  0  0  0
 36 62  1  6  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
 40 65  1  1  0  0  0
 41 66  1  6  0  0  0
 42 67  1  1  0  0  0
 68 43  1  0  0  0  0
 44 69  1  1  0  0  0
 45 70  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006389

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1

> <INCHI_KEY>
YKQIZMFHBJKOKA-CAQVYKBTSA-N

> <FORMULA>
C45H86O14

> <MOLECULAR_WEIGHT>
851.169

> <EXACT_MASS>
850.601757449

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
101.46411457063394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
7.953080756666669

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458675370298362

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940197563039348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
223.56890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-03 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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)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      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.678   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343  13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      34.676   9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      42.678  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      42.678   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      30.675  11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      38.677  16.170   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      30.675  14.630   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      33.342  16.170   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      36.009  11.550   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      37.343   7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      38.677  10.010   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      41.344   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      34.676  12.320   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      38.677   8.470   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      32.008  10.780   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      40.010  15.400   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      30.675  13.090   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      37.343  15.400   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      32.008  15.400   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      33.342  13.090   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      36.009  13.090   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      38.677  13.090   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      37.343  10.780   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      34.676  15.400   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   37                                                       
CONECT   29   27   54                                                       
CONECT   30   35   46                                                       
CONECT   31   36   47                                                       
CONECT   32   34   54                                                       
CONECT   33   34   55                                                       
CONECT   34   32   33   56   60                                             
CONECT   35   30   38   58   61                                             
CONECT   36   31   39   57   62                                             
CONECT   37   28   48   56                                                  
CONECT   38   35   40   49   63                                             
CONECT   39   36   43   50   64                                             
CONECT   40   38   41   51   65                                             
CONECT   41   40   45   52   66                                             
CONECT   42   43   44   53   67                                             
CONECT   43   39   42   59   68                                             
CONECT   44   42   55   57   69                                             
CONECT   45   41   58   59   70                                             
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   37                                                            
CONECT   49   38                                                            
CONECT   50   39                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   29   32                                                       
CONECT   55   33   44                                                       
CONECT   56   34   37                                                       
CONECT   57   36   44                                                       
CONECT   58   35   45                                                       
CONECT   59   43   45                                                       
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₈₆O₁₄

Average Mass

851.169

Monoisotopic Mass

850.601757449

IUPAC Name

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

Traditional Name

1-{[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)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@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1

InChI Key

YKQIZMFHBJKOKA-CAQVYKBTSA-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Glycerol ether
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Acetal
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
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	0.0059 g/L	ALOGPS
logP	5.88	ALOGPS
logP	7.95	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	223.57 m³·mol⁻¹	ChemAxon
Polarizability	101.46 Å³	ChemAxon
Number of Rings	2	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 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)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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

78436927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584696

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 G2 (MMDBc0006389)

MOL for #<Metabolite:0x000055ebff36b078>

3D MOL for #<Metabolite:0x000055ebff36b078>

3D SDF for #<Metabolite:0x000055ebff36b078>

3D-SDF for #<Metabolite:0x000055ebff36b078>

PDB for #<Metabolite:0x000055ebff36b078>

3D PDB for #<Metabolite:0x000055ebff36b078>

SMILES for #<Metabolite:0x000055ebff36b078>

INCHI for #<Metabolite:0x000055ebff36b078>

Structure for #<Metabolite:0x000055ebff36b078>

3D Structure for #<Metabolite:0x000055ebff36b078>