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Showing metabocard for TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) (HMDB0045093)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (33)transporters (6) Show 39 proteinsXML
enzymes (33)transporters (6) Show 39 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-14 22:48:03 UTC
Update Date2022-11-30 19:05:29 UTC
HMDB IDHMDB0045093
Secondary Accession Numbers
  • HMDB45093
Metabolite Identification
Common NameTG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
DescriptionTG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) is a monostearic 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(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)), in particular, consists of one chain of stearic acid at the C-1 position, one chain of linoleic acid at the C-2 position and one chain of a-linolenic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org)
TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.
Structure
Data?1563864081
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
  Mrv1652303302020302D          

 64 63  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4662   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3564   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63 64  1  0  0  0  0
M  END
Download

3D MOL for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

HMDB0045093
     RDKit          3D
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
163162  0  0  0  0  0  0  0  0999 V2000
   -1.5387   -3.0014    4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.6425    4.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.6803    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    0.4304    4.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.8647    5.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.1150    5.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    3.2792    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    3.6793    6.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    2.7921    7.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    2.8725    7.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    3.8691    7.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    3.1021    6.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    4.0909    5.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    3.3148    4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.3694    3.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    2.9344    2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    3.9222    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    4.3480    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    5.1644   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    3.8531    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    4.2926   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    3.6053   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537    4.2734    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    3.8729    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    4.1426   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    4.7711   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    3.7361   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    2.6297    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0293    1.2015   -6.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.4227   -7.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.9741   -8.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -0.4754   -7.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    2.2801   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2369   -7.7873   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -8.2885   -2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -7.5930   -3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8609   -5.4597   -3.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.9843   -3.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -3.2547   -3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -3.4013   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -2.8693    4.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -3.4867    3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -3.6607    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -1.8653    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.4035    5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9175    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    1.0886    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    0.0822    6.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    0.9380    6.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
  Mrv1652303302020302D          

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M  END
> <DATABASE_ID>
HMDB0045093

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-/t54-/m1/s1

> <INCHI_KEY>
CFIAQJQGPHURGU-YRSSWLJYSA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.421

> <EXACT_MASS>
880.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.68766976282582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
19.781951391

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
274.47929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

HMDB0045093
     RDKit          3D
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
163162  0  0  0  0  0  0  0  0999 V2000
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    0.2516   -5.4724   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -5.5162    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -7.6426    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -9.1778   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -8.4285   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -6.7695   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -9.3837   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -8.1089   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -5.6727   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -5.9988   -4.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -5.8255   -4.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -5.7429   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -3.5224   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -3.8578   -4.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.6324   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -2.1638   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -4.4402   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -3.0279   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -2.7740   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END
Download

PDB for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.074 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.337 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.004 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.671 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.131 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.798 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.465 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.131 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.798 -15.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.465 -15.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.942 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.609 -13.133   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.276 -12.362   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.736 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.403 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.070 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   46                                                       
CONECT    6    2   27                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   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                                                       
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                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   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                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

COMPND    HMDB0045093
HETATM    1  C1  UNL     1      -1.539  -3.001   4.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.233  -1.642   4.278  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.253  -0.680   3.799  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.986   0.430   4.422  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.654   0.865   5.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.341   2.115   5.374  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.201   3.279   5.905  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.343   3.679   6.986  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.495   2.792   7.731  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.819   2.873   7.784  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.638   3.869   7.095  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.638   3.102   6.205  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.502   4.091   5.445  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.514   3.315   4.657  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.958   2.369   3.676  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.142   2.934   2.564  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.925   3.922   1.718  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.083   4.348   0.589  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.528   5.164  -0.239  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.808   3.853   0.422  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.071   4.293  -0.725  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.321   3.605  -0.697  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.154   4.273   0.384  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.498   3.873   0.388  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.339   4.143  -0.669  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.887   4.771  -1.657  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.769   3.736  -0.724  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.004   2.630   0.248  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.326   2.046   0.340  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.990   1.275  -0.715  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.455  -0.024  -1.130  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.192  -0.285  -1.775  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.872   0.146  -3.146  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.877   1.551  -3.535  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.530   1.720  -5.001  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.146   1.215  -5.321  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.803   1.433  -6.779  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.411   0.940  -7.030  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.396   1.670  -6.203  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.029   1.201  -6.454  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.388   1.423  -7.900  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.821   0.974  -8.160  1.00  0.00           C  
HETATM   43  C39 UNL     1       2.977  -0.475  -7.838  1.00  0.00           C  
HETATM   44  O5  UNL     1      -0.220   2.280  -0.599  1.00  0.00           O  
HETATM   45  C40 UNL     1      -0.423   1.118  -1.214  1.00  0.00           C  
HETATM   46  O6  UNL     1      -0.895   1.086  -2.345  1.00  0.00           O  
HETATM   47  C41 UNL     1      -0.046  -0.124  -0.462  1.00  0.00           C  
HETATM   48  C42 UNL     1      -0.241  -1.370  -1.232  1.00  0.00           C  
HETATM   49  C43 UNL     1       0.152  -2.591  -0.367  1.00  0.00           C  
HETATM   50  C44 UNL     1       1.575  -2.565   0.025  1.00  0.00           C  
HETATM   51  C45 UNL     1       2.078  -3.572   0.951  1.00  0.00           C  
HETATM   52  C46 UNL     1       2.124  -5.005   0.785  1.00  0.00           C  
HETATM   53  C47 UNL     1       0.850  -5.746   0.609  1.00  0.00           C  
HETATM   54  C48 UNL     1       1.077  -7.226   0.654  1.00  0.00           C  
HETATM   55  C49 UNL     1       0.821  -8.092  -0.269  1.00  0.00           C  
HETATM   56  C50 UNL     1       0.237  -7.787  -1.597  1.00  0.00           C  
HETATM   57  C51 UNL     1       1.144  -8.289  -2.646  1.00  0.00           C  
HETATM   58  C52 UNL     1       1.701  -7.593  -3.582  1.00  0.00           C  
HETATM   59  C53 UNL     1       1.508  -6.149  -3.745  1.00  0.00           C  
HETATM   60  C54 UNL     1       2.861  -5.460  -3.678  1.00  0.00           C  
HETATM   61  C55 UNL     1       2.682  -3.984  -3.870  1.00  0.00           C  
HETATM   62  C56 UNL     1       3.998  -3.255  -3.848  1.00  0.00           C  
HETATM   63  C57 UNL     1       4.777  -3.401  -2.583  1.00  0.00           C  
HETATM   64  H1  UNL     1      -0.548  -2.869   4.978  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.417  -3.487   3.538  1.00  0.00           H  
HETATM   66  H3  UNL     1      -2.186  -3.661   5.139  1.00  0.00           H  
HETATM   67  H4  UNL     1      -2.982  -1.865   3.442  1.00  0.00           H  
HETATM   68  H5  UNL     1      -2.756  -1.404   5.175  1.00  0.00           H  
HETATM   69  H6  UNL     1      -0.714  -0.917   2.853  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.236   1.089   3.984  1.00  0.00           H  
HETATM   71  H8  UNL     1      -2.327   0.082   6.071  1.00  0.00           H  
HETATM   72  H9  UNL     1      -0.797   0.938   6.402  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.082   1.973   4.521  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.854   4.077   5.444  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.032   4.254   7.773  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.732   4.612   6.673  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.939   1.988   8.356  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.390   2.132   8.401  1.00  0.00           H  
HETATM   79  H16 UNL     1       1.145   4.561   6.428  1.00  0.00           H  
HETATM   80  H17 UNL     1       2.324   4.399   7.827  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.296   2.464   6.799  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.026   2.499   5.520  1.00  0.00           H  
HETATM   83  H20 UNL     1       2.879   4.724   4.763  1.00  0.00           H  
HETATM   84  H21 UNL     1       4.032   4.692   6.217  1.00  0.00           H  
HETATM   85  H22 UNL     1       5.289   3.987   4.208  1.00  0.00           H  
HETATM   86  H23 UNL     1       5.082   2.696   5.421  1.00  0.00           H  
HETATM   87  H24 UNL     1       3.325   1.612   4.200  1.00  0.00           H  
HETATM   88  H25 UNL     1       4.781   1.772   3.211  1.00  0.00           H  
HETATM   89  H26 UNL     1       2.846   2.100   1.903  1.00  0.00           H  
HETATM   90  H27 UNL     1       2.230   3.435   2.899  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.910   3.511   1.417  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.148   4.849   2.322  1.00  0.00           H  
HETATM   93  H30 UNL     1       1.594   4.119  -1.659  1.00  0.00           H  
HETATM   94  H31 UNL     1       0.903   5.379  -0.590  1.00  0.00           H  
HETATM   95  H32 UNL     1      -0.754   3.901  -1.691  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.095   5.369   0.233  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.640   4.032   1.340  1.00  0.00           H  
HETATM   98  H35 UNL     1      -5.309   4.687  -0.335  1.00  0.00           H  
HETATM   99  H36 UNL     1      -5.104   3.652  -1.726  1.00  0.00           H  
HETATM  100  H37 UNL     1      -4.140   1.923   0.143  1.00  0.00           H  
HETATM  101  H38 UNL     1      -4.783   3.100   1.268  1.00  0.00           H  
HETATM  102  H39 UNL     1      -6.317   1.363   1.266  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.025   2.878   0.742  1.00  0.00           H  
HETATM  104  H41 UNL     1      -7.279   1.864  -1.617  1.00  0.00           H  
HETATM  105  H42 UNL     1      -8.035   1.037  -0.281  1.00  0.00           H  
HETATM  106  H43 UNL     1      -6.487  -0.671  -0.158  1.00  0.00           H  
HETATM  107  H44 UNL     1      -7.305  -0.556  -1.697  1.00  0.00           H  
HETATM  108  H45 UNL     1      -5.088  -1.439  -1.812  1.00  0.00           H  
HETATM  109  H46 UNL     1      -4.304  -0.051  -1.102  1.00  0.00           H  
HETATM  110  H47 UNL     1      -3.800  -0.235  -3.325  1.00  0.00           H  
HETATM  111  H48 UNL     1      -5.437  -0.490  -3.912  1.00  0.00           H  
HETATM  112  H49 UNL     1      -5.818   2.114  -3.399  1.00  0.00           H  
HETATM  113  H50 UNL     1      -4.021   2.058  -3.001  1.00  0.00           H  
HETATM  114  H51 UNL     1      -4.528   2.823  -5.246  1.00  0.00           H  
HETATM  115  H52 UNL     1      -5.302   1.278  -5.662  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.151   0.103  -5.109  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.431   1.657  -4.612  1.00  0.00           H  
HETATM  118  H55 UNL     1      -2.876   2.504  -7.001  1.00  0.00           H  
HETATM  119  H56 UNL     1      -3.543   0.827  -7.365  1.00  0.00           H  
HETATM  120  H57 UNL     1      -1.183   1.159  -8.102  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.319  -0.158  -6.875  1.00  0.00           H  
HETATM  122  H59 UNL     1      -0.461   2.751  -6.465  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.537   1.508  -5.091  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.142   0.133  -6.161  1.00  0.00           H  
HETATM  125  H62 UNL     1       1.746   1.773  -5.833  1.00  0.00           H  
HETATM  126  H63 UNL     1       1.300   2.502  -8.122  1.00  0.00           H  
HETATM  127  H64 UNL     1       0.750   0.833  -8.583  1.00  0.00           H  
HETATM  128  H65 UNL     1       3.005   1.126  -9.247  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.513   1.629  -7.584  1.00  0.00           H  
HETATM  130  H67 UNL     1       3.857  -0.930  -8.328  1.00  0.00           H  
HETATM  131  H68 UNL     1       3.148  -0.603  -6.736  1.00  0.00           H  
HETATM  132  H69 UNL     1       2.066  -1.019  -8.182  1.00  0.00           H  
HETATM  133  H70 UNL     1      -0.654  -0.101   0.474  1.00  0.00           H  
HETATM  134  H71 UNL     1       1.023  -0.007  -0.188  1.00  0.00           H  
HETATM  135  H72 UNL     1      -1.329  -1.475  -1.496  1.00  0.00           H  
HETATM  136  H73 UNL     1       0.331  -1.351  -2.162  1.00  0.00           H  
HETATM  137  H74 UNL     1      -0.104  -3.448  -1.052  1.00  0.00           H  
HETATM  138  H75 UNL     1      -0.532  -2.632   0.497  1.00  0.00           H  
HETATM  139  H76 UNL     1       1.867  -1.519   0.377  1.00  0.00           H  
HETATM  140  H77 UNL     1       2.195  -2.648  -0.930  1.00  0.00           H  
HETATM  141  H78 UNL     1       1.528  -3.370   1.962  1.00  0.00           H  
HETATM  142  H79 UNL     1       3.148  -3.210   1.271  1.00  0.00           H  
HETATM  143  H80 UNL     1       2.871  -5.335  -0.012  1.00  0.00           H  
HETATM  144  H81 UNL     1       2.599  -5.449   1.733  1.00  0.00           H  
HETATM  145  H82 UNL     1       0.252  -5.472  -0.268  1.00  0.00           H  
HETATM  146  H83 UNL     1       0.188  -5.516   1.491  1.00  0.00           H  
HETATM  147  H84 UNL     1       1.522  -7.643   1.595  1.00  0.00           H  
HETATM  148  H85 UNL     1       1.055  -9.178  -0.075  1.00  0.00           H  
HETATM  149  H86 UNL     1      -0.704  -8.429  -1.669  1.00  0.00           H  
HETATM  150  H87 UNL     1      -0.104  -6.769  -1.707  1.00  0.00           H  
HETATM  151  H88 UNL     1       1.373  -9.384  -2.621  1.00  0.00           H  
HETATM  152  H89 UNL     1       2.363  -8.109  -4.313  1.00  0.00           H  
HETATM  153  H90 UNL     1       0.751  -5.673  -3.137  1.00  0.00           H  
HETATM  154  H91 UNL     1       1.175  -5.999  -4.817  1.00  0.00           H  
HETATM  155  H92 UNL     1       3.416  -5.825  -4.593  1.00  0.00           H  
HETATM  156  H93 UNL     1       3.429  -5.743  -2.798  1.00  0.00           H  
HETATM  157  H94 UNL     1       1.992  -3.522  -3.143  1.00  0.00           H  
HETATM  158  H95 UNL     1       2.170  -3.858  -4.865  1.00  0.00           H  
HETATM  159  H96 UNL     1       4.666  -3.632  -4.675  1.00  0.00           H  
HETATM  160  H97 UNL     1       3.870  -2.164  -4.047  1.00  0.00           H  
HETATM  161  H98 UNL     1       4.864  -4.440  -2.238  1.00  0.00           H  
HETATM  162  H99 UNL     1       5.814  -3.028  -2.807  1.00  0.00           H  
HETATM  163  HA0 UNL     1       4.423  -2.774  -1.748  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   69
CONECT    4    5   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   93   94
CONECT   22   23   44   95
CONECT   23   24   96   97
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36  114  115
CONECT   36   37  116  117
CONECT   37   38  118  119
CONECT   38   39  120  121
CONECT   39   40  122  123
CONECT   40   41  124  125
CONECT   41   42  126  127
CONECT   42   43  128  129
CONECT   43  130  131  132
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  133  134
CONECT   48   49  135  136
CONECT   49   50  137  138
CONECT   50   51  139  140
CONECT   51   52  141  142
CONECT   52   53  143  144
CONECT   53   54  145  146
CONECT   54   55   55  147
CONECT   55   56  148
CONECT   56   57  149  150
CONECT   57   58   58  151
CONECT   58   59  152
CONECT   59   60  153  154
CONECT   60   61  155  156
CONECT   61   62  157  158
CONECT   62   63  159  160
CONECT   63  161  162  163
END
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SMILES for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for HMDB0045093 (TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-/t54-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Stearoyl-2-linoleoyl-3-a-linolenoyl-glycerolHMDB
TAG(18:0/18:2/18:3)HMDB
TAG(54:5)HMDB
TG(18:0/18:2/18:3)HMDB
TG(54:5)HMDB
Tracylglycerol(18:0/18:2/18:3)HMDB
Tracylglycerol(54:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC57H100O6
Average Molecular Weight881.421
Monoisotopic Molecular Weight880.75199094
IUPAC Name(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-/t54-/m1/s1
InChI KeyCFIAQJQGPHURGU-YRSSWLJYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Octadecanoid
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP20.23Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.0e-06 g/LALOGPS
logP10.78ALOGPS
logP19.78ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.48 m³·mol⁻¹ChemAxon
Polarizability115.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+324.56231661259
DarkChem[M-H]-309.2131661259
DeepCCS[M+H]+326.40930932474
DeepCCS[M-H]-324.22330932474
DeepCCS[M-2H]-357.46430932474
DeepCCS[M+Na]+332.32230932474
AllCCS[M+H]+322.232859911
AllCCS[M+H-H2O]+322.432859911
AllCCS[M+NH4]+322.132859911
AllCCS[M+Na]+322.032859911
AllCCS[M-H]-270.532859911
AllCCS[M+Na-2H]-277.832859911
AllCCS[M+HCOO]-285.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC6208.5Standard polar33892256
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC6103.3Standard non polar33892256
TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC6138.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Negative-QTOFsplash10-017i-0090011020-9c9459f5019d2e6c201c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Negative-QTOFsplash10-00lr-0091001000-69dc8aa6d84575fada5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Negative-QTOFsplash10-0059-1090000000-22ad258dc4490bd59c242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Negative-QTOFsplash10-003r-0094052070-80de9d0f01978d3dcb432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Negative-QTOFsplash10-067i-0039010000-82c9330f674ce3401e812021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Negative-QTOFsplash10-069r-1098001000-1765a8c57b0ed080a6b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOFsplash10-0002-0000000090-9db9af1b2aed84ebe94d2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOFsplash10-0002-0000000090-9db9af1b2aed84ebe94d2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOFsplash10-0udj-0000049030-c7e522df756c568b07372017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOFsplash10-000i-0000000090-1b2b1dfad3b8fbc5fac42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOFsplash10-000i-0000000090-1b2b1dfad3b8fbc5fac42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOFsplash10-0k9i-0040009040-918e8f9826c411b41efe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOFsplash10-0002-0000000090-b4dbb72e481480e64ab82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOFsplash10-0002-0000000090-b4dbb72e481480e64ab82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOFsplash10-0udj-0020049030-fe9cc59ed1ddcf52f96b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOFsplash10-001i-3030012490-683e39ed8fd67d55e7332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOFsplash10-08fr-5090010440-c785cf09ec10c0c19bfb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOFsplash10-03di-0190000000-4e4f30cf708c101595492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOFsplash10-0udi-0000000009-598f2b31b774a5935ca42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOFsplash10-0udi-0000000009-598f2b31b774a5935ca42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(18:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOFsplash10-0udi-0000000009-598f2b31b774a5935ca42021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.054 +/- 0.021 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood18.100 +/- 4.689 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131756099
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  7. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Pancreatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PNLIP
Uniprot ID:
P16233
Molecular weight:
51156.48
Enzyme Details
2. Hepatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:
LIPC
Uniprot ID:
P11150
Molecular weight:
55914.1
Enzyme Details
3. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
4. Inactive pancreatic lipase-related protein 1
General function:
Involved in catalytic activity
Specific function:
May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:
PNLIPRP1
Uniprot ID:
P54315
Molecular weight:
Not Available
Enzyme Details
5. Patatin-like phospholipase domain-containing protein 3
General function:
Involved in metabolic process
Specific function:
Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:
PNPLA3
Uniprot ID:
Q9NST1
Molecular weight:
52864.64
Enzyme Details
6. Gastric triacylglycerol lipase
General function:
Involved in lipid metabolic process
Specific function:
Not Available
Gene Name:
LIPF
Uniprot ID:
P07098
Molecular weight:
45237.375
Enzyme Details
7. Endothelial lipase
General function:
Involved in catalytic activity
Specific function:
Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:
LIPG
Uniprot ID:
Q9Y5X9
Molecular weight:
56794.275
Enzyme Details
8. Bile salt-activated lipase
General function:
Lipid transport and metabolism
Specific function:
Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:
CEL
Uniprot ID:
P19835
Molecular weight:
79666.385
Enzyme Details
9. Diacylglycerol O-acyltransferase 1
General function:
Involved in diacylglycerol O-acyltransferase activity
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:
DGAT1
Uniprot ID:
O75907
Molecular weight:
55277.735
Enzyme Details
10. Pancreatic lipase-related protein 2
General function:
Involved in catalytic activity
Specific function:
Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:
PNLIPRP2
Uniprot ID:
P54317
Molecular weight:
52077.475

Transporters

Enzyme Details
1. Microsomal triglyceride transfer protein large subunit
General function:
Involved in lipid transporter activity
Specific function:
Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:
MTTP
Uniprot ID:
P55157
Molecular weight:
99350.3
References
  1. Sharp D, Ricci B, Kienzle B, Lin MC, Wetterau JR: Human microsomal triglyceride transfer protein large subunit gene structure. Biochemistry. 1994 Aug 9;33(31):9057-61. [PubMed:7545943 ]
Enzyme Details
2. Cholesteryl ester transfer protein
General function:
Involved in lipid binding
Specific function:
Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:
CETP
Uniprot ID:
P11597
Molecular weight:
54755.7
References
  1. Swenson TL, Brocia RW, Tall AR: Plasma cholesteryl ester transfer protein has binding sites for neutral lipids and phospholipids. J Biol Chem. 1988 Apr 15;263(11):5150-7. [PubMed:2833496 ]
  2. Sarich TC, Connelly MA, Schranz DB, Ghosh A, Manitpisitkul P, Leary ET, Rothenberg P, Demarest KT, Damiano BP: Phase 0 study of the inhibition of cholesteryl ester transfer protein activity by JNJ-28545595 in plasma from normolipidemic and dyslipidemic humans. Int J Clin Pharmacol Ther. 2012 Aug;50(8):584-94. doi: 10.5414/CP201627. [PubMed:22578199 ]
Enzyme Details
3. Apolipoprotein C-III precursor
General function:
Not Available
Specific function:
Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:
APOC3
Uniprot ID:
P02656
Molecular weight:
10852.0
References
  1. Hidaka H, Takiwaki M, Yamashita M, Kawasaki K, Sugano M, Honda T: Consumption of nonfat milk results in a less atherogenic lipoprotein profile: a pilot study. Ann Nutr Metab. 2012;61(2):111-6. [PubMed:22907079 ]
Enzyme Details
4. Apolipoprotein A-IV precursor
General function:
Replication, recombination and repair
Specific function:
May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:
APOA4
Uniprot ID:
P06727
Molecular weight:
45400.0
References
  1. Kohan AB, Wang F, Li X, Bradshaw S, Yang Q, Caldwell JL, Bullock TM, Tso P: Apolipoprotein A-IV regulates chylomicron metabolism-mechanism and function. Am J Physiol Gastrointest Liver Physiol. 2012 Mar 15;302(6):G628-36. doi: 10.1152/ajpgi.00225.2011. Epub 2011 Dec 29. [PubMed:22207575 ]
Enzyme Details
5. Platelet glycoprotein 4
General function:
Not Available
Specific function:
Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:
CD36
Uniprot ID:
P16671
Molecular weight:
53054.0
References
  1. Feingold KR, Shigenaga JK, Kazemi MR, McDonald CM, Patzek SM, Cross AS, Moser A, Grunfeld C: Mechanisms of triglyceride accumulation in activated macrophages. J Leukoc Biol. 2012 Oct;92(4):829-39. doi: 10.1189/jlb.1111537. Epub 2012 Jun 29. [PubMed:22753953 ]
Enzyme Details
6. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5
References
  1. Hatch GM, Smith AJ, Xu FY, Hall AM, Bernlohr DA: FATP1 channels exogenous FA into 1,2,3-triacyl-sn-glycerol and down-regulates sphingomyelin and cholesterol metabolism in growing 293 cells. J Lipid Res. 2002 Sep;43(9):1380-9. [PubMed:12235169 ]

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters