Showing metabocard for GGL.3 (MMDBc0009095)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:43:44 UTC
Update Date2022-08-31 06:29:33 UTC
Metabolite IDMMDBc0009095
Metabolite Identification
Common NameGGL.3
DescriptionGGL.3 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. GGL.3 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d8355770>


  Mrv1652305152103432D          

 63 64  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
   15.7184    2.4750    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
   23.5775   13.6125    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
   17.8618    7.0125    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
   17.8618    6.1875    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
   18.5762    7.4250    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
   17.1473    5.7750    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
   18.5762    8.2500    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
   17.1473    4.9500    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
   19.2907    8.6625    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
   16.4328    4.5375    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
   19.2907    9.4875    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
   16.4328    3.7125    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
   20.0052    9.9000    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
   22.1486   14.4375    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
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    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
   21.4341   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
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   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
   20.7197   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   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
   20.0052   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    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
   19.2907   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   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
   20.7197   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
   22.1486   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
   20.7197   11.1375    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
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   14.4375    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
  8  6  1  0  0  0  0
  9  7  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
 27 23  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 24  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 40  1  0  0  0  0
 43 42  1  0  0  0  0
 45 41  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 43  1  0  0  0  0
 48 34  2  0  0  0  0
 49 35  1  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  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 43  1  0  0  0  0
 56 44  1  0  0  0  0
 57 30  1  0  0  0  0
 57 34  1  0  0  0  0
 58 28  1  0  0  0  0
 58 38  1  0  0  0  0
 59 31  1  0  0  0  0
 59 39  1  0  0  0  0
 60 29  1  0  0  0  0
 60 46  1  0  0  0  0
 61 37  1  0  0  0  0
 61 46  1  0  0  0  0
 62 36  1  0  0  0  0
 62 47  1  0  0  0  0
 63 45  1  0  0  0  0
 63 47  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46d8355770>

Download
3D SDF for #<Metabolite:0x00007f46d8355770>

  Mrv1652305152103432D          

 63 64  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
   15.7184    2.4750    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
   23.5775   13.6125    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
   17.8618    7.0125    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
   17.8618    6.1875    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
   18.5762    7.4250    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
   17.1473    5.7750    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
   18.5762    8.2500    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
   17.1473    4.9500    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
   19.2907    8.6625    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
   16.4328    4.5375    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
   19.2907    9.4875    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
   16.4328    3.7125    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
   20.0052    9.9000    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
   22.1486   14.4375    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
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    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
   21.4341   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
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   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
   20.7197   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   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
   20.0052   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    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
   19.2907   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   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
   20.7197   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
   22.1486   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
   20.7197   11.1375    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
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   14.4375    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
  8  6  1  0  0  0  0
  9  7  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
 27 23  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 24  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 40  1  0  0  0  0
 43 42  1  0  0  0  0
 45 41  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 43  1  0  0  0  0
 48 34  2  0  0  0  0
 49 35  1  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  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 43  1  0  0  0  0
 56 44  1  0  0  0  0
 57 30  1  0  0  0  0
 57 34  1  0  0  0  0
 58 28  1  0  0  0  0
 58 38  1  0  0  0  0
 59 31  1  0  0  0  0
 59 39  1  0  0  0  0
 60 29  1  0  0  0  0
 60 46  1  0  0  0  0
 61 37  1  0  0  0  0
 61 46  1  0  0  0  0
 62 36  1  0  0  0  0
 62 47  1  0  0  0  0
 63 45  1  0  0  0  0
 63 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009095

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3

> <INCHI_KEY>
SRWSCZKHAKHLLC-UHFFFAOYSA-N

> <FORMULA>
C47H86O16

> <MOLECULAR_WEIGHT>
907.189

> <EXACT_MASS>
906.591586689

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
106.23384211847485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
7.698311433666669

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443786461887296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.933493418305597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.389370650430787

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
232.37020000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46d8355770>
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PDB for #<Metabolite:0x00007f46d8355770>
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      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.011  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343  18.480   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      41.344  26.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.678  24.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010  27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010  29.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.677  30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343  29.260   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.343  27.720   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      42.678  23.100   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      30.675  20.790   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.674  24.640   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      36.009  20.790   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      41.344  30.030   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      38.677  25.410   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      38.677  31.570   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      36.009  30.030   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      33.342  25.410   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      41.344  25.410   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.007  22.330   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      38.677  20.790   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      38.677  26.950   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      36.009  26.950   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   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   27                                                       
CONECT   24   20   32                                                       
CONECT   25   21   33                                                       
CONECT   26   22   38                                                       
CONECT   27   23   39                                                       
CONECT   28   35   58                                                       
CONECT   29   35   60                                                       
CONECT   30   36   57                                                       
CONECT   31   37   59                                                       
CONECT   32    1    2   24                                                  
CONECT   33    3    4   25                                                  
CONECT   34    5   48   57                                                  
CONECT   35   28   29   49                                                  
CONECT   36   30   40   62                                                  
CONECT   37   31   41   61                                                  
CONECT   38   26   50   58                                                  
CONECT   39   27   51   59                                                  
CONECT   40   36   42   52                                                  
CONECT   41   37   45   53                                                  
CONECT   42   40   43   54                                                  
CONECT   43   42   47   55                                                  
CONECT   44   45   46   56                                                  
CONECT   45   41   44   63                                                  
CONECT   46   44   60   61                                                  
CONECT   47   43   62   63                                                  
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   44                                                            
CONECT   57   30   34                                                       
CONECT   58   28   38                                                       
CONECT   59   31   39                                                       
CONECT   60   29   46                                                       
CONECT   61   37   46                                                       
CONECT   62   36   47                                                       
CONECT   63   45   47                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

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3D PDB for #<Metabolite:0x00007f46d8355770>
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SMILES for #<Metabolite:0x00007f46d8355770>
CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(=O)CCCCCCCCCCCC(C)C)C(O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)C1O
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INCHI for #<Metabolite:0x00007f46d8355770>
InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3
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SynonymsNot Available
Molecular FormulaC47H86O16
Average Mass907.189
Monoisotopic Mass906.591586689
IUPAC Name3-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate
Traditional Name3-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}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(COC(C)=O)C(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3
InChI KeySRWSCZKHAKHLLC-UHFFFAOYSA-N