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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-08 17:24:05 UTC

Update Date

2022-03-07 02:51:11 UTC

HMDB ID

HMDB0011533

Secondary Accession Numbers

HMDB11533

Metabolite Identification

Common Name

MG(0:0/16:0/0:0)

Description

MG(0:0/16:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9589   -0.5484    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.3345    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.0460   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.1849   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.2755    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -1.4881    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    0.2925    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.7875    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.3651    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.1065    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.4130    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2965    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.4182    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.6563   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    1.8886   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3229    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.1155   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.9735   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.4458   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1718   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.2606   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4568   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4613   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.6778   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.4706   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.5860   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.5307    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.8197   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.7004   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    1.3453   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.0854    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -0.7548    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -1.0917    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END


  Mrv1652303302019432D          

 24 23  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5651   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7085   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011533

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

> <INCHI_KEY>
BBNYCLAREVXOSG-UHFFFAOYSA-N

> <FORMULA>
C19H38O4

> <MOLECULAR_WEIGHT>
330.5026

> <EXACT_MASS>
330.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12379609166929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl hexadecanoate

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.082039879666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
94.10749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9589   -0.5484    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.3345    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.0460   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.1849   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.2755    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -1.4881    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    0.2925    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.7875    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.3651    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.1065    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.4130    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2965    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.4182    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.6563   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    1.8886   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3229    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.1155   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.9735   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.4458   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1718   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.2606   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4568   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4613   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.6778   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.4706   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.5860   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.5307    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.8197   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.7004   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    1.3453   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.0854    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -0.7548    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -1.0917    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      18.388 -14.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.722 -15.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.055 -14.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.389 -15.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.723 -14.733   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.056 -15.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.390 -14.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.724 -15.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.057 -14.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.391 -15.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.725 -14.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.058 -15.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.392 -14.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.726 -15.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.059 -14.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.393 -15.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      38.393 -17.043   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    2   23                                                       
CONECT    7    2                                                            
CONECT    8    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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    6   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0011533
HETATM    1  C1  UNL     1      -7.959  -0.548   2.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.174  -0.848   0.939  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.825  -1.438   1.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.933  -0.555   2.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.642   0.765   1.417  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.955   0.690   0.074  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.626  -0.023   0.164  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.015  -0.055  -1.220  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.770   1.296  -1.809  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.851   2.113  -0.960  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.477   1.416  -0.808  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.089   1.222  -2.157  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.452   0.557  -2.019  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.301  -0.785  -1.370  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.651  -1.447  -1.264  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.538  -0.664  -0.401  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.140   0.334   0.221  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.863  -1.046  -0.269  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.717  -0.299   0.559  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.878   0.185  -0.289  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.775   0.941   0.480  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.247  -1.275   1.617  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.173  -1.790   2.332  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.997  -0.286   1.886  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.037  -1.488   2.774  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.529   0.292   2.774  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.140   0.059   0.309  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.758  -1.601   0.366  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.396  -1.787   0.272  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.006  -2.365   1.830  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.965  -1.106   2.155  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.345  -0.413   3.024  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.927   1.297   2.099  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.536   1.418   1.369  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.542   0.205  -0.703  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.817   1.769  -0.231  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.872  -1.091   0.409  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.947   0.419   0.911  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.788  -0.569  -1.880  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.091  -0.656  -1.286  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.415   1.155  -2.844  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.715   1.889  -1.921  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.320   2.323   0.038  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.662   3.116  -1.448  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.151   1.973  -0.112  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.257   0.446  -0.320  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.210   2.172  -2.711  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.471   0.534  -2.788  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.114   1.261  -1.518  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.840   0.457  -3.075  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.665  -1.461  -1.976  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.852  -0.678  -0.357  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.527  -2.471  -0.824  1.00  0.00           H  
HETATM   54  H31 UNL     1       4.104  -1.586  -2.272  1.00  0.00           H  
HETATM   55  H32 UNL     1       6.168   0.531   1.007  1.00  0.00           H  
HETATM   56  H33 UNL     1       7.482   0.820  -1.096  1.00  0.00           H  
HETATM   57  H34 UNL     1       8.411  -0.700  -0.685  1.00  0.00           H  
HETATM   58  H35 UNL     1       9.427   1.345  -0.142  1.00  0.00           H  
HETATM   59  H36 UNL     1       7.754  -2.085   1.044  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.949  -0.755   2.303  1.00  0.00           H  
HETATM   61  H38 UNL     1       5.871  -1.092   2.958  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   22   55
CONECT   20   21   56   57
CONECT   21   58
CONECT   22   23   59   60
CONECT   23   61
END

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
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   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8712   -1.0917    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 16 17  2  0
 16 18  1  0
 18 19  1  0
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  1 24  1  0
  1 25  1  0
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  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl palmitate	ChEBI
2-Hexadecanoylglycerol	ChEBI
2-Monopalmitin	ChEBI
2-Monopalmitoylglycerol	ChEBI
2-O-Palmitoylglycerol	ChEBI
MG (0:0/16:0/0:0)	ChEBI
1,3-Dihydroxypropan-2-yl palmitic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Hexadecanoyl-rac-glycerol	HMDB
2-Palmitoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/16:0)	HMDB
MAG(16:0)	HMDB
MG(0:0/16:0)	HMDB
MG(16:0)	HMDB
2-Palm-GL	HMDB
2-Palmitoylglycerol	MeSH

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Weight

330.5026

Monoisotopic Molecular Weight

330.277009704

IUPAC Name

1,3-dihydroxypropan-2-yl hexadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

InChI Key

BBNYCLAREVXOSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-monoglyceride (CHEBI:75455 )
Monoacylglycerols (LMGL01010025 )
a monoacylglycerol (CPD66-43 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0011533)
Extracellular (HMDB: HMDB0011533)

Tissue substructure

All tissues (HMDB: HMDB0011533)

Tissue

All Tissues (HMDB: HMDB0011533)

Biofluid or Excreta

Excreta

Feces (PMID: 28923537)
Urine (PMID: 32966057)

Non-excretory biofluid

Blood (PMID: 32966057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011533)

Source

Endogenous

Endogenous (HMDB: HMDB0011533)

Animal

Animal (HMDB: HMDB0011533)

Exogenous

Food

Food (HMDB: HMDB0011533)

Fruit

Berry

Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Salmonberry (FooDB: FOOD00456)
Muscadine grape (FooDB: FOOD00203)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Sparkleberry (FooDB: FOOD00190)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Arctic blackberry (FooDB: FOOD00207)
Highbush blueberry (FooDB: FOOD00191)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
Deerberry (FooDB: FOOD00218)
European cranberry (FooDB: FOOD00217)
Evergreen huckleberry (FooDB: FOOD00222)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Red huckleberry (FooDB: FOOD00223)
Fox grape (FooDB: FOOD00228)
Summer grape (FooDB: FOOD00227)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Blackberry (FooDB: FOOD00906)
Rabbiteye blueberry (FooDB: FOOD00898)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Monk fruit (FooDB: FOOD00983)
Chinese plum (FooDB: FOOD00978)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Green plum (FooDB: FOOD00979)
Hawthorn (FooDB: FOOD00985)
Cape gooseberry (FooDB: FOOD00988)
Lantern fruit (FooDB: FOOD00986)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Bilberry (FooDB: FOOD00193)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Tropical fruit

Drupe

Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)
Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)

Pome

Herb and spice

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Yau choy (FooDB: FOOD00976)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Water spinach (FooDB: FOOD00977)
Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)

Tuber

Cabbage

Root vegetable

Onion-family vegetable

Mushroom

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Heart of palm (FooDB: FOOD00718)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Fruit vegetable

Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Red bell pepper (FooDB: FOOD00880)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)
Avocado (FooDB: FOOD00130)
Eggplant (FooDB: FOOD00174)
Groundcherry (FooDB: FOOD00371)

Stalk vegetable

Shoot vegetable

Juniperus communis (FooDB: FOOD00895)
Gentiana lutea (FooDB: FOOD00894)
Castanospermum australe (FooDB: FOOD00893)
Albizia gummifera (FooDB: FOOD00896)

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Pea

Bean

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Green lentil (FooDB: FOOD00970)

Cereal and cereal product

Cereal product

Pasta (FooDB: FOOD00273)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Bulgur (FooDB: FOOD00741)

Raisin bread (FooDB: FOOD00817)

Other bread

Potato bread (FooDB: FOOD00811)

Dough

Sourdough (FooDB: FOOD00275)

Nut

Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Butternut (FooDB: FOOD00316)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)

Gourd

Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Butternut squash (FooDB: FOOD00317)
Winter squash (FooDB: FOOD00283)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)

Soy

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)
Soy cream (FooDB: FOOD00784)

Soy bean (FooDB: FOOD00085)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glycerolipid Metabolism (HMDB: HMDB0011533)
Triacylglycerol Degradation TG(16:0/16:0/16:0) (PathBank: SMP0012468)
Triacylglycerol Degradation TG(16:0/16:0/18:0) (PathBank: SMP0012469)
Triacylglycerol Degradation TG(16:0/16:0/18:1(9Z)) (PathBank: SMP0012470)
Triacylglycerol Degradation TG(16:0/16:0/18:1(11Z)) (PathBank: SMP0012471)
Triacylglycerol Degradation TG(16:0/16:0/18:2(9Z,12Z)) (PathBank: SMP0012472)
Triacylglycerol Degradation TG(16:0/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012473)
Triacylglycerol Degradation TG(16:0/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012474)
Triacylglycerol Degradation TG(16:0/16:0/20:0) (PathBank: SMP0012475)
Triacylglycerol Degradation TG(16:0/16:0/20:1(11Z)) (PathBank: SMP0012476)
Triacylglycerol Degradation TG(16:0/16:0/20:1(13Z)) (PathBank: SMP0012477)
Triacylglycerol Degradation TG(16:0/16:0/22:0) (PathBank: SMP0012478)
Triacylglycerol Degradation TG(16:0/16:0/22:1(13Z)) (PathBank: SMP0012479)
Triacylglycerol Degradation TG(18:0/16:0/16:0) (PathBank: SMP0012612)
Triacylglycerol Degradation TG(18:0/16:0/18:0) (PathBank: SMP0012613)
Triacylglycerol Degradation TG(18:0/16:0/18:1(9Z)) (PathBank: SMP0012614)
Triacylglycerol Degradation TG(18:0/16:0/18:1(11Z)) (PathBank: SMP0012615)
Triacylglycerol Degradation TG(18:0/16:0/18:2(9Z,12Z)) (PathBank: SMP0012616)
Triacylglycerol Degradation TG(18:0/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012617)
Triacylglycerol Degradation TG(18:0/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012618)
Triacylglycerol Degradation TG(18:0/16:0/20:0) (PathBank: SMP0012619)
Triacylglycerol Degradation TG(18:0/16:0/20:1(11Z)) (PathBank: SMP0012620)
Triacylglycerol Degradation TG(18:0/16:0/20:1(13Z)) (PathBank: SMP0012621)
Triacylglycerol Degradation TG(18:0/16:0/22:0) (PathBank: SMP0012622)
Triacylglycerol Degradation TG(18:0/16:0/22:1(13Z)) (PathBank: SMP0012623)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/16:0) (PathBank: SMP0012756)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:0) (PathBank: SMP0012757)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:1(9Z)) (PathBank: SMP0012758)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:1(11Z)) (PathBank: SMP0012759)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0012760)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012761)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012762)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/20:0) (PathBank: SMP0012763)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/20:1(11Z)) (PathBank: SMP0012764)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/20:1(13Z)) (PathBank: SMP0012765)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/22:0) (PathBank: SMP0012766)
Triacylglycerol Degradation TG(18:1(9Z)/16:0/22:1(13Z)) (PathBank: SMP0012767)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/16:0) (PathBank: SMP0012900)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:0) (PathBank: SMP0012901)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:1(9Z)) (PathBank: SMP0012902)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:1(11Z)) (PathBank: SMP0012903)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0012904)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012905)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012906)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/20:0) (PathBank: SMP0012907)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/20:1(11Z)) (PathBank: SMP0012908)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/20:1(13Z)) (PathBank: SMP0012909)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/22:0) (PathBank: SMP0012910)
Triacylglycerol Degradation TG(18:1(11Z)/16:0/22:1(13Z)) (PathBank: SMP0012911)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/16:0) (PathBank: SMP0013044)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:0) (PathBank: SMP0013045)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:1(9Z)) (PathBank: SMP0013046)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:1(11Z)) (PathBank: SMP0013047)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0013048)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013049)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013050)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/20:0) (PathBank: SMP0013051)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/20:1(11Z)) (PathBank: SMP0013052)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/20:1(13Z)) (PathBank: SMP0013053)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/22:0) (PathBank: SMP0013054)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/16:0/22:1(13Z)) (PathBank: SMP0013055)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/16:0) (PathBank: SMP0013188)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:0) (PathBank: SMP0013189)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:1(9Z)) (PathBank: SMP0013190)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:1(11Z)) (PathBank: SMP0013191)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0013192)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013193)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013194)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/20:0) (PathBank: SMP0013195)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/20:1(11Z)) (PathBank: SMP0013196)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/20:1(13Z)) (PathBank: SMP0013197)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/22:0) (PathBank: SMP0013198)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/16:0/22:1(13Z)) (PathBank: SMP0013199)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/16:0) (PathBank: SMP0013332)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:0) (PathBank: SMP0013333)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:1(9Z)) (PathBank: SMP0013334)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:1(11Z)) (PathBank: SMP0013335)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0013336)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013337)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013338)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/20:0) (PathBank: SMP0013339)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/20:1(11Z)) (PathBank: SMP0013340)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/20:1(13Z)) (PathBank: SMP0013341)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/22:0) (PathBank: SMP0013342)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/16:0/22:1(13Z)) (PathBank: SMP0013343)
Triacylglycerol Degradation TG(20:0/16:0/16:0) (PathBank: SMP0013473)
Triacylglycerol Degradation TG(20:0/16:0/18:0) (PathBank: SMP0013474)
Triacylglycerol Degradation TG(20:0/16:0/18:1(9Z)) (PathBank: SMP0013475)
Triacylglycerol Degradation TG(20:0/16:0/18:1(11Z)) (PathBank: SMP0013476)
Triacylglycerol Degradation TG(20:0/16:0/18:2(9Z,12Z)) (PathBank: SMP0013477)
Triacylglycerol Degradation TG(20:0/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013478)
Triacylglycerol Degradation TG(20:0/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013479)
Triacylglycerol Degradation TG(20:0/16:0/20:0) (PathBank: SMP0013480)
Triacylglycerol Degradation TG(20:0/16:0/20:1(11Z)) (PathBank: SMP0013481)
Triacylglycerol Degradation TG(20:0/16:0/20:1(13Z)) (PathBank: SMP0013482)
Triacylglycerol Degradation TG(20:0/16:0/22:0) (PathBank: SMP0013483)
Triacylglycerol Degradation TG(20:0/16:0/22:1(13Z)) (PathBank: SMP0013484)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/16:0) (PathBank: SMP0013617)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:0) (PathBank: SMP0013618)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:1(9Z)) (PathBank: SMP0013619)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:1(11Z)) (PathBank: SMP0013620)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0013621)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013622)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013623)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/20:0) (PathBank: SMP0013624)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/20:1(11Z)) (PathBank: SMP0013625)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/20:1(13Z)) (PathBank: SMP0013626)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/22:0) (PathBank: SMP0013627)
Triacylglycerol Degradation TG(20:1(11Z)/16:0/22:1(13Z)) (PathBank: SMP0013628)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/16:0) (PathBank: SMP0013762)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:0) (PathBank: SMP0013763)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:1(9Z)) (PathBank: SMP0013764)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:1(11Z)) (PathBank: SMP0013765)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0013766)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013767)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013768)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/20:0) (PathBank: SMP0013769)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/20:1(11Z)) (PathBank: SMP0013770)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/20:1(13Z)) (PathBank: SMP0013771)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/22:0) (PathBank: SMP0013772)
Triacylglycerol Degradation TG(20:1(13Z)/16:0/22:1(13Z)) (PathBank: SMP0013773)
Triacylglycerol Degradation TG(22:0/16:0/16:0) (PathBank: SMP0013907)
Triacylglycerol Degradation TG(22:0/16:0/18:0) (PathBank: SMP0013908)
Triacylglycerol Degradation TG(22:0/16:0/18:1(9Z)) (PathBank: SMP0013909)
Triacylglycerol Degradation TG(22:0/16:0/18:1(11Z)) (PathBank: SMP0013910)
Triacylglycerol Degradation TG(22:0/16:0/18:2(9Z,12Z)) (PathBank: SMP0013911)
Triacylglycerol Degradation TG(22:0/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013912)
Triacylglycerol Degradation TG(22:0/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013913)
Triacylglycerol Degradation TG(22:0/16:0/20:0) (PathBank: SMP0013914)
Triacylglycerol Degradation TG(22:0/16:0/20:1(11Z)) (PathBank: SMP0013915)
Triacylglycerol Degradation TG(22:0/16:0/20:1(13Z)) (PathBank: SMP0013916)
Triacylglycerol Degradation TG(22:0/16:0/22:0) (PathBank: SMP0013917)
Triacylglycerol Degradation TG(22:0/16:0/22:1(13Z)) (PathBank: SMP0013918)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/16:0) (PathBank: SMP0014053)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:0) (PathBank: SMP0014054)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:1(9Z)) (PathBank: SMP0014055)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:1(11Z)) (PathBank: SMP0014056)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:2(9Z,12Z)) (PathBank: SMP0014057)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0014058)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0014059)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/20:0) (PathBank: SMP0014060)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/20:1(11Z)) (PathBank: SMP0014061)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/20:1(13Z)) (PathBank: SMP0014062)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/22:0) (PathBank: SMP0014063)
Triacylglycerol Degradation TG(22:1(13Z)/16:0/22:1(13Z)) (PathBank: SMP0014064)

D-glyceric acidura (HMDB: HMDB0011533)

Disease pathway

Glycerol Kinase Deficiency (PathBank: SMP0000187)
D-Glyceric Acidura (PathBank: SMP0000529)
Familial Lipoprotein Lipase Deficiency (PathBank: SMP0000530)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011533)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011533)

Cellular process

Cell signaling (HMDB: HMDB0011533)

Role

Biological role

Energy source (HMDB: HMDB0011533)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011533)

Emulsifier (HMDB: HMDB0011533)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.08	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.266	31661259
DarkChem	[M-H]-	185.656	31661259
DeepCCS	[M+H]+	187.753	30932474
DeepCCS	[M-H]-	185.395	30932474
DeepCCS	[M-2H]-	218.48	30932474
DeepCCS	[M+Na]+	193.846	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/16:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC	3344.6	Standard polar	33892256
MG(0:0/16:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC	2387.3	Standard non polar	33892256
MG(0:0/16:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC	2508.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/16:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C	2533.5	Semi standard non polar	33892256
MG(0:0/16:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C	2580.5	Semi standard non polar	33892256
MG(0:0/16:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C(C)(C)C	2782.6	Semi standard non polar	33892256
MG(0:0/16:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3066.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - MG(0:0/16:0/0:0) GC-EI-TOF (Non-derivatized)	splash10-0fba-1920000000-134607514f54b5fa383a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - MG(0:0/16:0/0:0) GC-EI-TOF (Non-derivatized)	splash10-0fba-1920000000-134607514f54b5fa383a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(0:0/16:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-0fy9-8690000000-42e670eb7d2b93c2cf13	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(0:0/16:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) LC-ESI-QTOF 35V, positive-QTOF	splash10-0abd-9201000000-13c26a3dfbe9c2c0ee82	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 0V, positive-QTOF	splash10-001i-0009000000-3fbc80e8b1a6c4769b57	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-03di-0009000000-ab66c5fcbc1ccb42abd0	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-0a4i-2590000000-fbd516b957b730aa1e61	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-014i-9000000000-fb41d95361a6747c1394	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 9V, positive-QTOF	splash10-03di-3009000000-1461fc327f550f36fd64	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 11V, positive-QTOF	splash10-08fr-9105000000-5ff0ac490f9e9eb2fd3a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 13V, positive-QTOF	splash10-0ab9-9101000000-543e82e44e10c0bafe1b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 16V, positive-QTOF	splash10-0a4i-9000000000-42345c34104efaffa9e5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 18V, positive-QTOF	splash10-0a4i-9000000000-10f9ae2324888d282fe8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 20V, positive-QTOF	splash10-0a4i-9000000000-168d6d9e105e242d5381	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 24V, positive-QTOF	splash10-0a4i-9000000000-788ea5a75eccdebbb706	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 30V, positive-QTOF	splash10-0a4i-9000000000-f5d8bcb715bb7c4eec96	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 36V, positive-QTOF	splash10-0a4i-9000000000-bebf6a01d91a3cefd039	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 44V, positive-QTOF	splash10-0a4i-9000000000-158d88e5fdd09f1bfc44	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) Orbitrap 53V, positive-QTOF	splash10-0a4i-9000000000-e48e57dbfb8d67f5c722	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-0a4i-3890000000-dc3e6fa9504ad7732b36	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-014i-9000000000-fb41d95361a6747c1394	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-0kps-4910000000-366e65362ec66509aff9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-0f79-2910000000-96991d9805c0c30dbaf4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) n/a 23V, positive-QTOF	splash10-004i-9000000000-2b3b5490150f8c42c1ef	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - MG(0:0/16:0/0:0) 35V, Positive-QTOF	splash10-0a4m-9201000000-1493642eda69722aa926	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/16:0/0:0) 10V, Positive-QTOF	splash10-0002-0009000000-88db68411e5bedb3a55c	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/16:0/0:0) 20V, Positive-QTOF	splash10-001k-0009000000-3ea7f1cea75ce9907e95	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/16:0/0:0) 40V, Positive-QTOF	splash10-00f2-0049000000-f01e41d62e6fdf3b791b	2017-10-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Glycerolipid Metabolism
Glycerol Kinase Deficiency		Not Available
D-glyceric acidura		Not Available
Familial lipoprotein lipase deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	28587349	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Metastatic melanoma	28923537	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	28587349	details

Associated Disorders and Diseases

Disease References

Metastatic melanoma
Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]
Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ] Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003077

KNApSAcK ID

Not Available

Chemspider ID

110006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123409

PDB ID

Not Available

ChEBI ID

75455

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Monoglyceride lipase

General function:: Lipid transport and metabolism
Specific function:: Converts monoacylglycerides to free fatty acids and glycerol. Hydrolyzes the endocannabinoid 2-arachidonoylglycerol, and thereby contributes to the regulation of endocannabinoid signaling, nociperception and perception of pain (By similarity). Regulates the levels of fatty acids that serve as signaling molecules and promote cancer cell migration, invasion and tumor growth.
Gene Name:: MGLL
Uniprot ID:: Q99685
Molecular weight:: Not Available

Enzyme Details

2. Hormone-sensitive lipase

General function:: Involved in hydrolase activity
Specific function:: In adipose tissue and heart, it primarily hydrolyzes stored triglycerides to free fatty acids, while in steroidogenic tissues, it principally converts cholesteryl esters to free cholesterol for steroid hormone production.
Gene Name:: LIPE
Uniprot ID:: Q05469
Molecular weight:: 116596.715

Enzyme Details

3. 2-acylglycerol O-acyltransferase 2

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Has a preference toward monoacylglycerols containing unsaturated fatty acids in an order of C18:3 > C18:2 > C18:1 > C18:0. Plays a central role in absorption of dietary fat in the small intestine by catalyzing the resynthesis of triacylglycerol in enterocytes. May play a role in diet-induced obesity.
Gene Name:: MOGAT2
Uniprot ID:: Q3SYC2
Molecular weight:: 38195.285

Enzyme Details

4. 2-acylglycerol O-acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Probably not involved in absorption of dietary fat in the small intestine (By similarity).
Gene Name:: MOGAT1
Uniprot ID:: Q96PD6
Molecular weight:: 38812.19

Enzyme Details

5. 2-acylglycerol O-acyltransferase 3

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Also able to catalyze the terminal step in triacylglycerol synthesis by using diacylglycerol and fatty acyl-CoA as substrates. Has a preference toward palmitoyl-CoA and oleoyl-CoA. May be involved in absorption of dietary fat in the small intestine by catalyzing the resynthesis of triacylglycerol in enterocytes.
Gene Name:: MOGAT3
Uniprot ID:: Q86VF5
Molecular weight:: 38729.84

Enzyme Details

6. Lysophosphatidic acid phosphatase type 6

General function:: Involved in acid phosphatase activity
Specific function:: Hydrolyzes lysophosphatidic acid to monoacylglycerol.
Gene Name:: ACP6
Uniprot ID:: Q9NPH0
Molecular weight:: 48853.955

Enzyme Details

7. Acylglycerol kinase, mitochondrial

General function:: Involved in NAD+ kinase activity
Specific function:: Lipid kinase that can phosphorylate both monoacylglycerol and diacylglycerol to form lysophosphatidic acid (LPA) and phosphatidic acid (PA), respectively. Does not phosphorylate sphingosine. Overexpression increases the formation and secretion of LPA, resulting in transactivation of EGFR and activation of the downstream MAPK signaling pathway, leading to increased cell growth
Gene Name:: AGK
Uniprot ID:: Q53H12
Molecular weight:: 47136.8

Enzyme Details

8. Ectonucleotide pyrophosphatase/phosphodiesterase family member 6

General function:: Involved in catalytic activity
Specific function:: Choline-specific glycerophosphodiester phosphodiesterase. The preferred substrate may be lysosphingomyelin (By similarity). Hydrolyzes lysophosphatidylcholine (LPC) to form monoacylglycerol and phosphorylcholine but not lysophosphatidic acid, showing it has a lysophospholipase C activity. Has a preference for LPC with short (12:0 and 14:0) or polyunsaturated (18:2 and 20:4) fatty acids. Also hydrolyzes glycerophosphorylcholine and sphingosylphosphorylcholine efficiently. Hydrolyzes the classical substrate for phospholipase C, p-nitrophenyl phosphorylcholine in vitro, while it does not hydrolyze the classical nucleotide phosphodiesterase substrate, p-nitrophenyl thymidine 5'-monophosphate. Does not hydrolyze diacyl phospholipids such as phosphatidylethanolamine, phosphatidylinositol, phosphatidylserine, phosphatidylglycerol and phosphatidic acid.
Gene Name:: ENPP6
Uniprot ID:: Q6UWR7
Molecular weight:: 50240.625

Showing metabocard for MG(0:0/16:0/0:0) (HMDB0011533)

MOL for HMDB0011533 (MG(0:0/16:0/0:0))

3D MOL for HMDB0011533 (MG(0:0/16:0/0:0))

3D SDF for HMDB0011533 (MG(0:0/16:0/0:0))

3D-SDF for HMDB0011533 (MG(0:0/16:0/0:0))

PDB for HMDB0011533 (MG(0:0/16:0/0:0))

3D PDB for HMDB0011533 (MG(0:0/16:0/0:0))

SMILES for HMDB0011533 (MG(0:0/16:0/0:0))

INCHI for HMDB0011533 (MG(0:0/16:0/0:0))

Structure for HMDB0011533 (MG(0:0/16:0/0:0))

3D Structure for HMDB0011533 (MG(0:0/16:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes