MiMeDB: Showing metabocard for DG(19:iso/19:0cycv8c/0:0) (MMDBc0032752)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:29:29 UTC

Update Date

2022-08-31 18:50:55 UTC

Metabolite ID

MMDBc0032752

Metabolite Identification

Common Name

DG(19:iso/19:0cycv8c/0:0)

Description

DG(19:iso/19:0cycv8c/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(19:iso/19:0cycv8c/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572009081522132D          

 46 46  0  0  0  0            999 V2000
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1572009081522132D          

 46 46  0  0  0  0            999 V2000
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032752

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-4-5-6-24-29-37-33-38(37)30-25-20-16-14-18-22-27-32-41(44)46-39(34-42)35-45-40(43)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-36(2)3/h36-39,42H,4-35H2,1-3H3

> <INCHI_KEY>
NSQFOAKLLBEHFD-UHFFFAOYSA-N

> <FORMULA>
C41H78O5

> <MOLECULAR_WEIGHT>
651.07

> <EXACT_MASS>
650.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.39942401255786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.734131163333334

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
193.3455

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-15         0                                  
HETATM    1  O   UNK     0      60.196 -18.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      58.863 -19.235   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      58.863 -20.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      57.529 -18.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.195 -19.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.862 -18.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.528 -19.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.194 -18.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.860 -19.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.527 -18.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.193 -19.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.859 -18.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.526 -19.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.192 -18.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.858 -19.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.525 -18.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.191 -19.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.857 -18.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.524 -19.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.190 -18.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.524 -20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.530 -19.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.864 -18.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.864 -16.925   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      64.197 -16.155   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      64.197 -19.235   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      65.531 -18.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      65.531 -16.925   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      66.865 -19.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.198 -18.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      69.532 -19.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      70.866 -18.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.199 -19.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      73.533 -18.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      74.867 -19.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      76.200 -18.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      77.534 -19.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      78.868 -18.465   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      79.638 -17.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      80.408 -18.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      81.741 -19.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      83.075 -18.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      84.409 -19.235   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      85.742 -18.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      87.076 -19.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      88.410 -18.465   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39   38   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₄₁H₇₈O₅

Average Mass

651.07

Monoisotopic Mass

650.584925612

IUPAC Name

2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

Traditional Name

2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC1CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C41H78O5/c1-4-5-6-24-29-37-33-38(37)30-25-20-16-14-18-22-27-32-41(44)46-39(34-42)35-45-40(43)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-36(2)3/h36-39,42H,4-35H2,1-3H3

InChI Key

NSQFOAKLLBEHFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.34	ALOGPS
logP	13.73	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	193.35 m³·mol⁻¹	ChemAxon
Polarizability	86.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zir-2096005000-b83500c14825352c4f08	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kei-4194010000-cb8e185b3b202a264208	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4391010000-0f0c9ea0bc858feac315	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0093002000-fec7cc1ba4d04567ce42	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1092000000-183b39dc87a77d28ebc8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-2090000000-fbf710a689fcb4951219	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for DG(19:iso/19:0cycv8c/0:0) (MMDBc0032752)

MOL for #<Metabolite:0x00007fed080c2ec8>

3D MOL for #<Metabolite:0x00007fed080c2ec8>

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3D-SDF for #<Metabolite:0x00007fed080c2ec8>

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3D PDB for #<Metabolite:0x00007fed080c2ec8>

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Structure for #<Metabolite:0x00007fed080c2ec8>

3D Structure for #<Metabolite:0x00007fed080c2ec8>