Showing metabocard for GGL 3 (MMDBc0010358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:34:19 UTC
Update Date2022-08-31 06:31:41 UTC
Metabolite IDMMDBc0010358
Metabolite Identification
Common NameGGL 3
DescriptionGGL 3 belongs to the class of organic compounds known as glycosylmonoalkylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ether linkage. Based on a literature review very few articles have been published on GGL 3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e400d9f8>


  Mrv1652305152104342D          

 58 59  0  0  1  0            999 V2000
   -7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    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
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    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
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  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
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  1  0  0  0
 24 19  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  1  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 21  1  0  0  0  0
 43 18  1  0  0  0  0
 31 43  1  6  0  0  0
 44 23  1  0  0  0  0
 44 31  1  0  0  0  0
 45 24  1  0  0  0  0
 45 32  1  0  0  0  0
 30 46  1  6  0  0  0
 46 32  1  0  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  1  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  1  0  0  0
 58 32  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46e400d9f8>

Download
3D SDF for #<Metabolite:0x00007f46e400d9f8>

  Mrv1652305152104342D          

 58 59  0  0  1  0            999 V2000
   -7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    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
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    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
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  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
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  1  0  0  0
 24 19  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  1  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 21  1  0  0  0  0
 43 18  1  0  0  0  0
 31 43  1  6  0  0  0
 44 23  1  0  0  0  0
 44 31  1  0  0  0  0
 45 24  1  0  0  0  0
 45 32  1  0  0  0  0
 30 46  1  6  0  0  0
 46 32  1  0  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  1  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  1  0  0  0
 58 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010358

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCCCCOCC([H])(O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1

> <INCHI_KEY>
YUBYYXLETACKQP-WQLQQKPPSA-N

> <FORMULA>
C32H60O14

> <MOLECULAR_WEIGHT>
668.818

> <EXACT_MASS>
668.398306612

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.66368852028054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7601713610000023

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442891364725035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93310985413411

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906463289353

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
163.6776

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46e400d9f8>
Download
PDB for #<Metabolite:0x00007f46e400d9f8>
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     -14.670  26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  21.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  19.250   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668  28.490   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.005  23.870   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.670  23.870   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.005  26.950   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338  28.490   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  28.490   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  26.950   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004  21.560   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  26.950   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669  24.640   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.670  26.950   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0     -13.337  27.720   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668  25.410   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.337  23.100   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      18.672  23.100   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      20.005  25.410   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.670  25.410   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      17.338  25.410   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      18.672  27.720   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.337  27.720   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.003  25.410   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.669  27.720   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.004  27.720   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    1   20                                                       
CONECT    5    6    7                                                       
CONECT    6    5    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   20                                                       
CONECT   15   13   41                                                       
CONECT   16   23   33                                                       
CONECT   17   22   41                                                       
CONECT   18   22   43                                                       
CONECT   19   24   42                                                       
CONECT   20    2    4   14   47                                             
CONECT   21    3   34   42                                                  
CONECT   22   17   18   35   48                                             
CONECT   23   16   26   44   49                                             
CONECT   24   19   25   45   50                                             
CONECT   25   24   27   36   51                                             
CONECT   26   23   30   37   52                                             
CONECT   27   25   28   38   53                                             
CONECT   28   27   32   39   54                                             
CONECT   29   30   31   40   55                                             
CONECT   30   26   29   46   56                                             
CONECT   31   29   43   44   57                                             
CONECT   32   28   45   46   58                                             
CONECT   33   16                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   15   17                                                       
CONECT   42   19   21                                                       
CONECT   43   18   31                                                       
CONECT   44   23   31                                                       
CONECT   45   24   32                                                       
CONECT   46   30   32                                                       
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

Download
3D PDB for #<Metabolite:0x00007f46e400d9f8>
Download
SMILES for #<Metabolite:0x00007f46e400d9f8>
[H]C(C)(CC)CCCCCCCCCCCOCC([H])(O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
Download
INCHI for #<Metabolite:0x00007f46e400d9f8>
InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1
Download
SynonymsNot Available
Molecular FormulaC32H60O14
Average Mass668.818
Monoisotopic Mass668.398306612
IUPAC Name[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC)CCCCCCCCCCCOCC([H])(O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
InChI Identifier
InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1
InChI KeyYUBYYXLETACKQP-WQLQQKPPSA-N