MiMeDB: Showing metabocard for DG(19:iso/17:0cycw7c/0:0) (MMDBc0032751)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:29:27 UTC

Update Date

2022-08-31 18:50:54 UTC

Metabolite ID

MMDBc0032751

Metabolite Identification

Common Name

DG(19:iso/17:0cycw7c/0:0)

Description

DG(19:iso/17:0cycw7c/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/17:0cycw7c/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572009081522122D          

 44 44  0  0  0  0            999 V2000
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1236   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5525   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2670   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9815   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6960   -9.1776    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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 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
M  END


  Mrv1572009081522122D          

 44 44  0  0  0  0            999 V2000
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1236   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5525   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2670   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9815   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6960   -9.1776    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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 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
M  END
> <DATABASE_ID>
MMDBc0032751

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-4-5-6-22-27-35-31-36(35)28-23-18-16-20-25-30-39(42)44-37(32-40)33-43-38(41)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-34(2)3/h34-37,40H,4-33H2,1-3H3

> <INCHI_KEY>
UKYAXGOPEVRFDM-UHFFFAOYSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.016

> <EXACT_MASS>
622.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.06217383543924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.844993833333334

> <ALOGPS_LOGS>
-7.68

> <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>
184.1435

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[8-(2-hexylcyclopropyl)octanoyl]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      57.886 -17.132   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      56.553 -17.902   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      56.553 -19.442   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      55.219 -17.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.885 -17.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.552 -17.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.218 -17.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.884 -17.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.550 -17.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.217 -17.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.883 -17.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.549 -17.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.216 -17.902   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.882 -17.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.548 -17.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.215 -17.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.881 -17.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.547 -17.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.214 -17.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.880 -17.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.214 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.220 -17.902   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      60.554 -17.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.554 -15.592   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      61.887 -14.822   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      61.887 -17.902   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      63.221 -17.132   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      63.221 -15.592   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      64.555 -17.902   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.888 -17.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.222 -17.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.556 -17.132   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      69.889 -17.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      71.223 -17.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      72.557 -17.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      73.890 -17.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      74.660 -15.798   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      75.430 -17.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      76.764 -17.902   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      78.098 -17.132   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      79.431 -17.902   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      80.765 -17.132   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      82.099 -17.902   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      83.432 -17.132   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   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₃₉H₇₄O₅

Average Mass

623.016

Monoisotopic Mass

622.553625483

IUPAC Name

2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

Traditional Name

2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC1CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C39H74O5/c1-4-5-6-22-27-35-31-36(35)28-23-18-16-20-25-30-39(42)44-37(32-40)33-43-38(41)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-34(2)3/h34-37,40H,4-33H2,1-3H3

InChI Key

UKYAXGOPEVRFDM-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	1.3e-05 g/L	ALOGPS
logP	10.16	ALOGPS
logP	12.84	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	35	ChemAxon
Refractivity	184.14 m³·mol⁻¹	ChemAxon
Polarizability	82.06 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	splash10-0kn9-2096004000-fe4eba8d123e92bc9e0a	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pe9-4194010000-35e6356a52a7fc1fb837	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abi-5291000000-9ba421286560835c4253	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0092-0093002000-d19e4d2be4ad1aa1e20a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1092000000-d11ec3b47fe4576dd7c2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3090000000-33c6e514f61b3a3826d3	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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/17:0cycw7c/0:0) (MMDBc0032751)

MOL for #<Metabolite:0x00005634c2b1b280>

3D MOL for #<Metabolite:0x00005634c2b1b280>

3D SDF for #<Metabolite:0x00005634c2b1b280>

3D-SDF for #<Metabolite:0x00005634c2b1b280>

PDB for #<Metabolite:0x00005634c2b1b280>

3D PDB for #<Metabolite:0x00005634c2b1b280>

SMILES for #<Metabolite:0x00005634c2b1b280>

INCHI for #<Metabolite:0x00005634c2b1b280>

Structure for #<Metabolite:0x00005634c2b1b280>

3D Structure for #<Metabolite:0x00005634c2b1b280>