MiMeDB: Showing metabocard for TG(16:0/16:1(9Z)/24:0) (MMDBc0033349)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:44:58 UTC

Update Date

2022-12-15 22:51:55 UTC

Metabolite ID

MMDBc0033349

Metabolite Identification

Common Name

TG(16:0/16:1(9Z)/24:0)

Description

TG(16:0/16:1(9Z)/24:0) is a monolignoceric acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(16:0/16:1(9Z)/24:0), in particular, consists of one chain of palmitic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of lignoceric acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223062D          

 65 64  0  0  1  0            999 V2000
   38.1335   15.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7046   15.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   16.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   19.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   19.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   20.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   21.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   21.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   21.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   20.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   19.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   19.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END


  Mrv0541 02241223062D          

 65 64  0  0  1  0            999 V2000
   38.1335   15.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7046   15.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   16.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   19.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   19.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   20.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   21.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   21.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   21.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   20.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   19.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   19.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
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 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033349

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h21,24,56H,4-20,22-23,25-55H2,1-3H3/b24-21-/t56-/m1/s1

> <INCHI_KEY>
YBDNVPPIUIROLZ-SZPKOVDMSA-N

> <FORMULA>
C59H112O6

> <MOLECULAR_WEIGHT>
917.517

> <EXACT_MASS>
916.845891316

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
125.38312244041755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl tetracosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
22.118775347666663

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
279.2149

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      71.183  28.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      69.849  28.007   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      68.515  28.777   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      67.182  28.007   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      67.182  26.467   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      65.848  28.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      64.514  28.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      63.181  28.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      61.847  28.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.513  28.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      59.179  28.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      57.846  28.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.512  28.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.178  28.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.845  28.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      52.511  28.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.177  28.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.844  28.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.176  28.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      72.516  28.007   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      73.850  28.777   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      75.184  28.007   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      75.184  26.467   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      76.517  28.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      77.851  28.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      79.185  28.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      80.518  28.007   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      81.852  28.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      83.186  28.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      84.519  28.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      85.853  28.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      87.187  28.777   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      88.520  28.007   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      89.854  28.777   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      91.188  28.007   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      92.521  28.777   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      93.855  28.007   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      95.189  28.777   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      96.523  28.007   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      97.856  28.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      99.190  28.007   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     100.524  28.777   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     101.857  28.007   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     103.191  28.777   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     104.525  28.007   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     105.858  28.777   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      71.183  30.317   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      72.516  31.087   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      73.850  30.317   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      72.516  32.627   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      73.850  33.397   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      73.850  34.937   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      75.184  35.707   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      75.184  37.247   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      76.517  38.017   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      76.517  39.557   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      77.851  40.327   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      79.185  39.557   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      79.185  38.017   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      77.851  37.247   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      77.851  35.707   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      76.517  34.937   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      76.517  33.397   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      75.184  32.627   0.000  0.00  0.00           C+0
CONECT    1    2   21   48                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    1   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

Synonyms

Not Available

Molecular Formula

C₅₉H₁₁₂O₆

Average Mass

917.517

Monoisotopic Mass

916.845891316

IUPAC Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl tetracosanoate

Traditional Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl tetracosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h21,24,56H,4-20,22-23,25-55H2,1-3H3/b24-21-/t56-/m1/s1

InChI Key

YBDNVPPIUIROLZ-SZPKOVDMSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.72	ALOGPS
logP	22.12	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	279.21 m³·mol⁻¹	ChemAxon
Polarizability	125.38 Å³	ChemAxon
Number of Rings	0	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0hg2-0086139024-6a570dc9fddcd7881f65	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gw1-0098214240-0d08802f4f415d9b8af0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iti-0059103560-7ccca820682e651cf371	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0671-0098003002-bad5adade5edfa01a7ff	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0671-0098001000-be48825196d3eaf5d2be	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-2096000000-77e7928a15f627c9d80a	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	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

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for TG(16:0/16:1(9Z)/24:0) (MMDBc0033349)

MOL for #<Metabolite:0x00007fec9a6f15d8>

3D MOL for #<Metabolite:0x00007fec9a6f15d8>

3D SDF for #<Metabolite:0x00007fec9a6f15d8>

3D-SDF for #<Metabolite:0x00007fec9a6f15d8>

PDB for #<Metabolite:0x00007fec9a6f15d8>

3D PDB for #<Metabolite:0x00007fec9a6f15d8>

SMILES for #<Metabolite:0x00007fec9a6f15d8>

INCHI for #<Metabolite:0x00007fec9a6f15d8>

Structure for #<Metabolite:0x00007fec9a6f15d8>

3D Structure for #<Metabolite:0x00007fec9a6f15d8>