Showing metabocard for GGL.2 (MMDBc0019668)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:42:07 UTC
Update Date2022-08-31 06:45:42 UTC
Metabolite IDMMDBc0019668
Metabolite Identification
Common NameGGL.2
DescriptionGGL.2 belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage. Based on a literature review very few articles have been published on GGL.2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c28c1228>


  Mrv1652305152111422D          

 60 61  0  0  0  0            999 V2000
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 35 30  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  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 27  1  0  0  0  0
 47 33  1  0  0  0  0
 48 36  2  0  0  0  0
 49 37  2  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 52 40  1  0  0  0  0
 53 41  1  0  0  0  0
 54 42  1  0  0  0  0
 55 28  1  0  0  0  0
 55 36  1  0  0  0  0
 56 30  1  0  0  0  0
 56 37  1  0  0  0  0
 57 29  1  0  0  0  0
 57 44  1  0  0  0  0
 58 34  1  0  0  0  0
 58 45  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 43  1  0  0  0  0
 60 45  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634c28c1228>

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3D SDF for #<Metabolite:0x00005634c28c1228>

  Mrv1652305152111422D          

 60 61  0  0  0  0            999 V2000
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 35 30  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
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 41 40  1  0  0  0  0
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 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 46 27  1  0  0  0  0
 47 33  1  0  0  0  0
 48 36  2  0  0  0  0
 49 37  2  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
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 54 42  1  0  0  0  0
 55 28  1  0  0  0  0
 55 36  1  0  0  0  0
 56 30  1  0  0  0  0
 56 37  1  0  0  0  0
 57 29  1  0  0  0  0
 57 44  1  0  0  0  0
 58 34  1  0  0  0  0
 58 45  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 43  1  0  0  0  0
 60 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019668

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(=O)CCCCCCCCCCCC(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(48)55-28-33(47)29-57-44-42(54)43(60-45-41(53)40(52)38(50)34(27-46)58-45)39(51)35(59-44)30-56-37(49)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-35,38-47,50-54H,5-30H2,1-4H3

> <INCHI_KEY>
SJJVZUVBVKZIAT-UHFFFAOYSA-N

> <FORMULA>
C45H84O15

> <MOLECULAR_WEIGHT>
865.152

> <EXACT_MASS>
864.581022005

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.06944536641322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxypropyl 13-methyltetradecanoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.257186023333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441859171467076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932647564036776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
223.21870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxypropyl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c28c1228>
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PDB for #<Metabolite:0x00005634c28c1228>
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       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      58.682  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.348  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.346  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.680  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.012  23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.013  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.679  22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.347  23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.345  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.681  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      56.015  23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675  26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      57.348  22.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008  27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344  22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008  29.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342  30.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676  29.260   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676  27.720   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.675  25.410   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.675  20.790   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.674  24.640   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      41.344  20.790   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      30.675  30.030   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      38.677  25.410   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      33.342  31.570   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      36.009  30.030   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      33.342  25.410   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      28.007  22.330   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      40.010  23.100   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      33.342  26.950   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      36.009  26.950   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   32                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   31                                                       
CONECT   24   20   32                                                       
CONECT   25   21   36                                                       
CONECT   26   22   37                                                       
CONECT   27   34   46                                                       
CONECT   28   33   55                                                       
CONECT   29   33   57                                                       
CONECT   30   35   56                                                       
CONECT   31    1    2   23                                                  
CONECT   32    3    4   24                                                  
CONECT   33   28   29   47                                                  
CONECT   34   27   38   58                                                  
CONECT   35   30   39   59                                                  
CONECT   36   25   48   55                                                  
CONECT   37   26   49   56                                                  
CONECT   38   34   40   50                                                  
CONECT   39   35   43   51                                                  
CONECT   40   38   41   52                                                  
CONECT   41   40   45   53                                                  
CONECT   42   43   44   54                                                  
CONECT   43   39   42   60                                                  
CONECT   44   42   57   59                                                  
CONECT   45   41   58   60                                                  
CONECT   46   27                                                            
CONECT   47   33                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   28   36                                                       
CONECT   56   30   37                                                       
CONECT   57   29   44                                                       
CONECT   58   34   45                                                       
CONECT   59   35   44                                                       
CONECT   60   43   45                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

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3D PDB for #<Metabolite:0x00005634c28c1228>
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SMILES for #<Metabolite:0x00005634c28c1228>
CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(=O)CCCCCCCCCCCC(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
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INCHI for #<Metabolite:0x00005634c28c1228>
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(48)55-28-33(47)29-57-44-42(54)43(60-45-41(53)40(52)38(50)34(27-46)58-45)39(51)35(59-44)30-56-37(49)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-35,38-47,50-54H,5-30H2,1-4H3
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SynonymsNot Available
Molecular FormulaC45H84O15
Average Mass865.152
Monoisotopic Mass864.581022005
IUPAC Name3-[(3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxypropyl 13-methyltetradecanoate
Traditional Name3-[(3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxypropyl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(=O)CCCCCCCCCCCC(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(48)55-28-33(47)29-57-44-42(54)43(60-45-41(53)40(52)38(50)34(27-46)58-45)39(51)35(59-44)30-56-37(49)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-35,38-47,50-54H,5-30H2,1-4H3
InChI KeySJJVZUVBVKZIAT-UHFFFAOYSA-N