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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

2008-10-29 08:56:52 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0011131

Secondary Accession Numbers

HMDB0031075
HMDB11131
HMDB31075

Metabolite Identification

Common Name

MG(18:0/0:0/0:0)

Description

MG(18:0/0:0/0:0) 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. MG(18:0/0:0/0:0), in particular, consists of one chain of stearic acid at the C-1 position. MG(18:0/0:0/0:0 is used as a food additive (EAFUS: Everything Added to Food in the United States).

Structure

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

HMDB0011131
     RDKit          3D
MG(18:0/0:0/0:0)
 67 66  0  0  0  0  0  0  0  0999 V2000
   -6.3668    1.5797   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    0.3778   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.4021    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    0.4049    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -0.4388    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -0.9328    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.1786    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.3270    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.1838    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3747   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.7247   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3538   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.4513   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.1126   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.7623   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.9220   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.7647   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -1.0793   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -1.7319    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.2081   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    1.0109    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    1.5065    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6611    2.2872    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179    0.5136    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    1.2364   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    2.2313   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    1.3156   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    2.2114   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205    0.6249    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519   -0.3147   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.2157    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.9072    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    1.2968    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.7381    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.3699    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.1354    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.4511    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.7069    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    0.8941    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.7509    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.8455    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.5764    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.5196   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.0917    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.0733   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.1263   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.4405   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.4169   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.1834   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.3203   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.4206   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -1.5494   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.0917   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.2171   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.2893    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.7671   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.3285   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    0.0705   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.8216   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -2.8000   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.8852    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.4240    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    2.2732   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    2.3204    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.0124   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468   -0.2442    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532    0.7097    0.2484 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END


  Mrv1652309272007302D          

 25 24  0  0  0  0            999 V2000
 9996.1192 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4046 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9750 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2604 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9998.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.8289 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1142 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8339 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5487 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2635 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9781 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6936 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4070 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1226 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8360 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5515 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2670 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9805 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6959 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4135 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1269 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8425 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  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 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011131

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VBICKXHEKHSIBG-FQEVSTJZSA-N

> <FORMULA>
C21H42O4

> <MOLECULAR_WEIGHT>
358.5558

> <EXACT_MASS>
358.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.48062423641234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl octadecanoate

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
5.971177209666667

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
103.30949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011131
     RDKit          3D
MG(18:0/0:0/0:0)
 67 66  0  0  0  0  0  0  0  0999 V2000
   -6.3668    1.5797   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    0.3778   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.4021    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    0.4049    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -0.4388    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -0.9328    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.1786    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.3270    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.1838    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3747   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.7247   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3538   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.4513   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.1126   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.7623   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.9220   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.7647   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -1.0793   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -1.7319    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.2081   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    1.0109    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    1.5065    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6611    2.2872    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179    0.5136    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    1.2364   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    2.2313   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    1.3156   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    2.2114   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205    0.6249    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519   -0.3147   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.2157    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.9072    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    1.2968    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.7381    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.3699    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.1354    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.4511    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.7069    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    0.8941    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.7509    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.8455    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.5764    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.5196   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.0917    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.0733   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.1263   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.4405   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.4169   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.1834   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.3203   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.4206   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -1.5494   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.0917   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.2171   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.2893    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.7671   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.3285   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    0.0705   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.8216   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -2.8000   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.8852    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.4240    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    2.2732   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    2.3204    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.0124   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468   -0.2442    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532    0.7097    0.2484 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8659.4228665.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8658.0898664.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8656.7558665.117   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8655.4208664.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8654.0868665.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8652.7488664.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8651.4148665.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8650.0808664.348   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8652.7488662.807   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8656.7558666.656   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8660.7578664.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.0918665.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.4258664.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.7598665.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0958664.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.4268665.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.7628664.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.0948665.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.4298664.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8672.7658665.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.0978664.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8675.4328665.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8676.7728664.348   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8678.1048665.117   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8679.4398664.348   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
CONECT   11    1   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                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0011131
HETATM    1  C1  UNL     1      -6.367   1.580  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.104   0.378  -0.317  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.327  -0.402   0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.996   0.405   1.927  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.228  -0.439   2.906  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.930  -0.933   2.316  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.018   0.179   1.908  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.703  -0.327   1.335  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.902  -1.184   0.092  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.529  -0.375  -0.985  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.743   0.725  -1.567  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.631   0.354  -2.432  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.533  -0.451  -2.060  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.366   0.113  -0.963  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.558  -0.762  -0.603  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.450  -0.922  -1.790  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.642  -1.765  -1.464  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.442  -1.079  -0.397  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.364  -1.732   0.196  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.213   0.208  -0.051  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.837   1.011   0.864  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.206   1.507   0.584  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.661   2.287   1.691  1.00  0.00           O  
HETATM   24  C21 UNL     1       8.218   0.514   0.193  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.415   1.236  -0.122  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.130   2.231  -1.342  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.637   1.316  -1.627  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.924   2.211  -0.037  1.00  0.00           H  
HETATM   29  H4  UNL     1      -8.120   0.625   0.053  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.252  -0.315  -1.184  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.030  -1.216   1.067  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.456  -0.907   0.320  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.352   1.297   1.686  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.928   0.738   2.454  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.812  -1.370   3.158  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.997   0.135   3.831  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.407  -1.451   3.181  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.082  -1.707   1.545  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.439   0.894   1.180  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.729   0.751   2.821  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.157  -0.845   2.129  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.133   0.576   1.047  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.903  -1.520  -0.198  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.511  -2.092   0.352  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.518   0.073  -0.649  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.836  -1.126  -1.803  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.448   1.440  -0.739  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.421   1.417  -2.194  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.095  -0.183  -3.354  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.236   1.320  -2.961  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.192  -0.421  -3.046  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.352  -1.549  -1.988  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.816   1.092  -1.269  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.773   0.217  -0.047  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.034  -0.289   0.259  1.00  0.00           H  
HETATM   56  H31 UNL     1       2.189  -1.767  -0.234  1.00  0.00           H  
HETATM   57  H32 UNL     1       2.898  -1.329  -2.682  1.00  0.00           H  
HETATM   58  H33 UNL     1       3.825   0.071  -2.115  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.301  -1.822  -2.362  1.00  0.00           H  
HETATM   60  H35 UNL     1       4.363  -2.800  -1.161  1.00  0.00           H  
HETATM   61  H36 UNL     1       5.136   1.885   1.068  1.00  0.00           H  
HETATM   62  H37 UNL     1       5.883   0.424   1.852  1.00  0.00           H  
HETATM   63  H38 UNL     1       7.119   2.273  -0.253  1.00  0.00           H  
HETATM   64  H39 UNL     1       8.661   2.320   1.665  1.00  0.00           H  
HETATM   65  H40 UNL     1       7.982   0.012  -0.780  1.00  0.00           H  
HETATM   66  H41 UNL     1       8.447  -0.244   0.954  1.00  0.00           H  
HETATM   67  H42 UNL     1      10.153   0.710   0.248  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   65   66
CONECT   25   67
END

HMDB0011131
     RDKit          3D
MG(18:0/0:0/0:0)
 67 66  0  0  0  0  0  0  0  0999 V2000
   -6.3668    1.5797   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    0.3778   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.4021    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    0.4049    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -0.4388    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -0.9328    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.1786    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.3270    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.1838    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3747   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.7247   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3538   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.4513   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.1126   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.7623   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.9220   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.7647   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -1.0793   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -1.7319    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.2081   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    1.0109    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    1.5065    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6611    2.2872    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179    0.5136    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    1.2364   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    2.2313   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    1.3156   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    2.2114   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205    0.6249    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519   -0.3147   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.2157    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.9072    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    1.2968    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.7381    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.3699    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.1354    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.4511    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.7069    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    0.8941    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.7509    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.8455    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.5764    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.5196   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.0917    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.0733   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.1263   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.4405   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.4169   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.1834   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.3203   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.4206   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -1.5494   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.0917   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.2171   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.2893    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.7671   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.3285   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    0.0705   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.8216   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -2.8000   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.8852    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.4240    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    2.2732   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    2.3204    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.0124   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468   -0.2442    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532    0.7097    0.2484 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2,3-Dihydroxypropyl octadecanoate	ChEBI
(S)-(+)-1-O-Stearoylglycerol	ChEBI
(S)-1-Monostearin	ChEBI
1-Octadecanoyl-sn-glycerol	ChEBI
MG (18:0/0:0/0:0)	ChEBI
sn-1-Octadecanoyl-monoglyceride	ChEBI
(2S)-2,3-Dihydroxypropyl octadecanoic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
1-Octadecanoyl-rac-glycerol	HMDB
1-Stearoyl-glycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(18:0)	HMDB
MAG(18:0/0:0)	HMDB
MG(18:0)	HMDB
MG(18:0/0:0)	HMDB
Glycerol 1-octadecanoate	HMDB
1-Octadecanoylglycerol	ChEBI, HMDB
Glyceryl monostearate	ChEBI, HMDB
Glycerol 1-octadecanoic acid	Generator, HMDB
Glyceryl monostearic acid	Generator, HMDB
(1)-2,3-Dihydroxypropyl stearate	HMDB
1,2,3-Propanetriol 1-octadecanoyl ester	HMDB
1,2,3-Propanetriol monooctadecanoate	HMDB
1,2,3-Propanetriol, homopolymer, isooctadecanoate	HMDB
1-Glyceryl stearate	HMDB
1-mono-Stearin	HMDB
1-Monooctadecanoyl-rac-glycerol	HMDB
1-Monostearin	HMDB
1-Monostearoylglycerol	HMDB
1-O-Octadecanoylglycerol	HMDB
1-O-Stearoylglycerol	HMDB
1-Stearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl stearate	HMDB
3-Stearoyloxy-1,2-propanediol	HMDB
a-Monostearin	HMDB
alpha-Monostearin	HMDB
Cefatin	HMDB
Dermagine	HMDB
FEMA 2527	HMDB
Glycerin 1-monostearate	HMDB
Glycerin 1-stearate	HMDB
Glycerol 1-monostearate	HMDB
Glycerol 1-stearate	HMDB
Glycerol alpha -monostearate	HMDB
Glycerol alpha -sterate	HMDB
Glycerol alpha-monostearate	HMDB
Glyceryl 1-monostearate	HMDB
Glyceryl-1-monostearate	HMDB
Octadecanoic acid 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, ester with 1,2,3-propanetriol	HMDB
Stearic acid 1-monoglyceride	HMDB
Stearic acid alpha -monoglyceride	HMDB
Stearic acid alpha-monoglyceride	HMDB
1-Stearoylglycerol	HMDB
(±)-2,3-Dihydroxypropyl octadecanoate	HMDB
1-Monooctadecanoylglycerol	HMDB
1-O-Octadecanoyl-sn-glycerol	HMDB
1-monostearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl octadecanoate	HMDB
Glycerol α-monostearate	HMDB
Glyceryl 1-octadecanoate	HMDB
Stearic acid α-monoglyceride	HMDB
α-Monostearin	HMDB
1-GMS	PhytoBank
Octadecanoic acid-2,3-dihydroxypropyl ester	PhytoBank
Glycerol monostearate	PhytoBank
GMS	PhytoBank

Chemical Formula

C₂₁H₄₂O₄

Average Molecular Weight

358.5558

Monoisotopic Molecular Weight

358.308309832

IUPAC Name

(2S)-2,3-dihydroxypropyl octadecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl octadecanoate

CAS Registry Number

22610-61-3

SMILES

[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1

InChI Key

VBICKXHEKHSIBG-FQEVSTJZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acyl-sn-glycerol (CHEBI:75550 )
1-monostearoylglycerol (CHEBI:75550 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0011131)

Biofluid or Excreta

Feces (HMDB: HMDB0011131)
Sweat (HMDB: HMDB0011131)

Excreta

Biofluid or Excreta

Sweat (PMID: 26755145)
Feces (PMID: 27015276)
Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0011131)
Membrane (HMDB: HMDB0011131)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011131)

Source

Endogenous

Endogenous (HMDB: HMDB0011131)

Animal

Animal (HMDB: HMDB0011131)

Exogenous

Food

Food (HMDB: HMDB0011131)

Herb and spice

Herb

Spice

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Oilseed crop

Other seed

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
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)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
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)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
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)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
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)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

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)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
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)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
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)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Mushroom

Tuber

Onion-family vegetable

Other vegetable

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

Stalk vegetable

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

Cereal and cereal product

Leavened bread

Cereal

Cereal product

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

Flat bread

Sweet bread

Raisin bread (FooDB: FOOD00817)

Other bread

Potato bread (FooDB: FOOD00811)

Dough

Sourdough (FooDB: FOOD00275)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Green lentil (FooDB: FOOD00970)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

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

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
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)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011131)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011131)

Cellular process

Cell signaling (HMDB: HMDB0011131)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0011131)

Metabolic pathway

Triacylglycerol Degradation TG(16:0/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012486)
Triacylglycerol Metabolism TG(10:0/15:1(9Z)/18:0) (PathBank: SMP0006779)
Triacylglycerol Metabolism TG(12:0/15:1(9Z)/18:0) (PathBank: SMP0006829)
Triacylglycerol Metabolism TG(10:0/18:0/18:0) (PathBank: SMP0006846)
Triacylglycerol Metabolism TG(10:0/18:0/18:1(9Z)) (PathBank: SMP0006859)
Triacylglycerol Metabolism TG(10:0/18:0/20:0) (PathBank: SMP0006892)
Triacylglycerol Metabolism TG(12:0/18:0/18:0) (PathBank: SMP0006896)
Triacylglycerol Metabolism TG(10:0/18:0/22:0) (PathBank: SMP0006914)
Triacylglycerol Metabolism TG(12:0/18:0/20:0) (PathBank: SMP0006919)
Triacylglycerol Metabolism TG(14:0/18:0/18:0) (PathBank: SMP0006922)
Triacylglycerol Metabolism TG(15:0/18:0/18:0) (PathBank: SMP0006934)
Triacylglycerol Metabolism TG(10:0/18:0/24:0) (PathBank: SMP0006939)
Triacylglycerol Metabolism TG(12:0/18:0/22:0) (PathBank: SMP0006945)
Triacylglycerol Metabolism TG(14:0/18:0/20:0) (PathBank: SMP0006949)
Triacylglycerol Metabolism TG(16:0/18:0/18:0) (PathBank: SMP0006952)
Triacylglycerol Metabolism TG(10:0/18:0/25:0) (PathBank: SMP0006956)
Triacylglycerol Metabolism TG(15:0/18:0/20:0) (PathBank: SMP0006964)
Triacylglycerol Metabolism TG(10:0/18:0/26:0) (PathBank: SMP0006968)
Triacylglycerol Metabolism TG(12:0/18:0/24:0) (PathBank: SMP0006975)
Triacylglycerol Metabolism TG(14:0/18:0/22:0) (PathBank: SMP0006980)
Triacylglycerol Metabolism TG(16:0/18:0/20:0) (PathBank: SMP0006984)
Triacylglycerol Metabolism TG(18:0/18:0/18:0) (PathBank: SMP0006985)
Triacylglycerol Metabolism TG(15:0/18:0/22:0) (PathBank: SMP0006999)
Triacylglycerol Metabolism TG(10:0/18:0/28:0) (PathBank: SMP0007002)
Triacylglycerol Metabolism TG(12:0/18:0/26:0) (PathBank: SMP0007009)
Triacylglycerol Metabolism TG(14:0/18:0/24:0) (PathBank: SMP0007015)
Triacylglycerol Metabolism TG(16:0/18:0/22:0) (PathBank: SMP0007020)
Triacylglycerol Metabolism TG(18:0/18:0/20:0) (PathBank: SMP0007022)
Triacylglycerol Metabolism TG(15:0/18:0/24:0) (PathBank: SMP0007036)
Triacylglycerol Degradation TG(16:0/18:0/16:0) (PathBank: SMP0012480)
Triacylglycerol Degradation TG(16:0/18:0/18:0) (PathBank: SMP0012481)
Triacylglycerol Degradation TG(16:0/18:0/18:1(9Z)) (PathBank: SMP0012482)
Triacylglycerol Degradation TG(16:0/18:0/18:1(11Z)) (PathBank: SMP0012483)
Triacylglycerol Degradation TG(16:0/18:0/18:2(9Z,12Z)) (PathBank: SMP0012484)
Triacylglycerol Degradation TG(16:0/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012485)
Triacylglycerol Degradation TG(16:0/18:0/20:0) (PathBank: SMP0012487)
Triacylglycerol Degradation TG(16:0/18:0/20:1(11Z)) (PathBank: SMP0012488)
Triacylglycerol Degradation TG(16:0/18:0/20:1(13Z)) (PathBank: SMP0012489)
Triacylglycerol Degradation TG(16:0/18:0/22:0) (PathBank: SMP0012490)
Triacylglycerol Degradation TG(16:0/18:0/22:1(13Z)) (PathBank: SMP0012491)
Triacylglycerol Degradation TG(18:0/18:0/16:0) (PathBank: SMP0012624)
Triacylglycerol Degradation TG(18:0/18:0/18:0) (PathBank: SMP0012625)
Triacylglycerol Degradation TG(18:0/18:0/18:1(9Z)) (PathBank: SMP0012626)
Triacylglycerol Degradation TG(18:0/18:0/18:1(11Z)) (PathBank: SMP0012627)
Triacylglycerol Degradation TG(18:0/18:0/18:2(9Z,12Z)) (PathBank: SMP0012628)
Triacylglycerol Degradation TG(18:0/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012629)
Triacylglycerol Degradation TG(18:0/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012630)
Triacylglycerol Degradation TG(18:0/18:0/20:0) (PathBank: SMP0012631)
Triacylglycerol Degradation TG(18:0/18:0/20:1(11Z)) (PathBank: SMP0012632)
Triacylglycerol Degradation TG(18:0/18:0/20:1(13Z)) (PathBank: SMP0012633)
Triacylglycerol Degradation TG(18:0/18:0/22:0) (PathBank: SMP0012634)
Triacylglycerol Degradation TG(18:0/18:0/22:1(13Z)) (PathBank: SMP0012635)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/16:0) (PathBank: SMP0012768)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:0) (PathBank: SMP0012769)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:1(9Z)) (PathBank: SMP0012770)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:1(11Z)) (PathBank: SMP0012771)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0012772)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012773)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012774)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/20:0) (PathBank: SMP0012775)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/20:1(11Z)) (PathBank: SMP0012776)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/20:1(13Z)) (PathBank: SMP0012777)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/22:0) (PathBank: SMP0012778)
Triacylglycerol Degradation TG(18:1(9Z)/18:0/22:1(13Z)) (PathBank: SMP0012779)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/16:0) (PathBank: SMP0012912)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:0) (PathBank: SMP0012913)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:1(9Z)) (PathBank: SMP0012914)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:1(11Z)) (PathBank: SMP0012915)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0012916)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0012917)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0012918)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/20:0) (PathBank: SMP0012919)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/20:1(11Z)) (PathBank: SMP0012920)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/20:1(13Z)) (PathBank: SMP0012921)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/22:0) (PathBank: SMP0012922)
Triacylglycerol Degradation TG(18:1(11Z)/18:0/22:1(13Z)) (PathBank: SMP0012923)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/16:0) (PathBank: SMP0013056)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:0) (PathBank: SMP0013057)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:1(9Z)) (PathBank: SMP0013058)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:1(11Z)) (PathBank: SMP0013059)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0013060)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013061)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013062)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/20:0) (PathBank: SMP0013063)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/20:1(11Z)) (PathBank: SMP0013064)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/20:1(13Z)) (PathBank: SMP0013065)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/22:0) (PathBank: SMP0013066)
Triacylglycerol Degradation TG(18:2(9Z,12Z)/18:0/22:1(13Z)) (PathBank: SMP0013067)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/16:0) (PathBank: SMP0013200)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:0) (PathBank: SMP0013201)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:1(9Z)) (PathBank: SMP0013202)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:1(11Z)) (PathBank: SMP0013203)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0013204)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013205)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013206)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/20:0) (PathBank: SMP0013207)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/20:1(11Z)) (PathBank: SMP0013208)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/20:1(13Z)) (PathBank: SMP0013209)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/22:0) (PathBank: SMP0013210)
Triacylglycerol Degradation TG(18:3(6Z,9Z,12Z)/18:0/22:1(13Z)) (PathBank: SMP0013211)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/16:0) (PathBank: SMP0013344)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:0) (PathBank: SMP0013345)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:1(9Z)) (PathBank: SMP0013346)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:1(11Z)) (PathBank: SMP0013347)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0013348)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013349)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013350)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/20:0) (PathBank: SMP0013351)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/20:1(11Z)) (PathBank: SMP0013352)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/20:1(13Z)) (PathBank: SMP0013353)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/22:0) (PathBank: SMP0013354)
Triacylglycerol Degradation TG(18:3(9Z,12Z,15Z)/18:0/22:1(13Z)) (PathBank: SMP0013355)
Triacylglycerol Degradation TG(20:0/18:0/16:0) (PathBank: SMP0013485)
Triacylglycerol Degradation TG(20:0/18:0/18:0) (PathBank: SMP0013486)
Triacylglycerol Degradation TG(20:0/18:0/18:1(9Z)) (PathBank: SMP0013487)
Triacylglycerol Degradation TG(20:0/18:0/18:1(11Z)) (PathBank: SMP0013488)
Triacylglycerol Degradation TG(20:0/18:0/18:2(9Z,12Z)) (PathBank: SMP0013489)
Triacylglycerol Degradation TG(20:0/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013490)
Triacylglycerol Degradation TG(20:0/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013491)
Triacylglycerol Degradation TG(20:0/18:0/20:0) (PathBank: SMP0013492)
Triacylglycerol Degradation TG(20:0/18:0/20:1(11Z)) (PathBank: SMP0013493)
Triacylglycerol Degradation TG(20:0/18:0/20:1(13Z)) (PathBank: SMP0013494)
Triacylglycerol Degradation TG(20:0/18:0/22:0) (PathBank: SMP0013495)
Triacylglycerol Degradation TG(20:0/18:0/22:1(13Z)) (PathBank: SMP0013496)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/16:0) (PathBank: SMP0013629)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:0) (PathBank: SMP0013630)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:1(9Z)) (PathBank: SMP0013631)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:1(11Z)) (PathBank: SMP0013632)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0013633)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013634)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013635)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/20:0) (PathBank: SMP0013636)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/20:1(11Z)) (PathBank: SMP0013637)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/20:1(13Z)) (PathBank: SMP0013638)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/22:0) (PathBank: SMP0013639)
Triacylglycerol Degradation TG(20:1(11Z)/18:0/22:1(13Z)) (PathBank: SMP0013640)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/16:0) (PathBank: SMP0013774)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:0) (PathBank: SMP0013775)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:1(9Z)) (PathBank: SMP0013776)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:1(11Z)) (PathBank: SMP0013777)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0013778)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013779)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013780)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/20:0) (PathBank: SMP0013781)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/20:1(11Z)) (PathBank: SMP0013782)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/20:1(13Z)) (PathBank: SMP0013783)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/22:0) (PathBank: SMP0013784)
Triacylglycerol Degradation TG(20:1(13Z)/18:0/22:1(13Z)) (PathBank: SMP0013785)
Triacylglycerol Degradation TG(22:0/18:0/16:0) (PathBank: SMP0013919)
Triacylglycerol Degradation TG(22:0/18:0/18:0) (PathBank: SMP0013920)
Triacylglycerol Degradation TG(22:0/18:0/18:1(9Z)) (PathBank: SMP0013921)
Triacylglycerol Degradation TG(22:0/18:0/18:1(11Z)) (PathBank: SMP0013922)
Triacylglycerol Degradation TG(22:0/18:0/18:2(9Z,12Z)) (PathBank: SMP0013923)
Triacylglycerol Degradation TG(22:0/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0013924)
Triacylglycerol Degradation TG(22:0/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0013925)
Triacylglycerol Degradation TG(22:0/18:0/20:0) (PathBank: SMP0013926)
Triacylglycerol Degradation TG(22:0/18:0/20:1(11Z)) (PathBank: SMP0013927)
Triacylglycerol Degradation TG(22:0/18:0/20:1(13Z)) (PathBank: SMP0013928)
Triacylglycerol Degradation TG(22:0/18:0/22:0) (PathBank: SMP0013929)
Triacylglycerol Degradation TG(22:0/18:0/22:1(13Z)) (PathBank: SMP0013930)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/16:0) (PathBank: SMP0014065)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:0) (PathBank: SMP0014066)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:1(9Z)) (PathBank: SMP0014067)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:1(11Z)) (PathBank: SMP0014068)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:2(9Z,12Z)) (PathBank: SMP0014069)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0014070)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0014071)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/20:0) (PathBank: SMP0014072)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/20:1(11Z)) (PathBank: SMP0014073)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/20:1(13Z)) (PathBank: SMP0014074)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/22:0) (PathBank: SMP0014075)
Triacylglycerol Degradation TG(22:1(13Z)/18:0/22:1(13Z)) (PathBank: SMP0014076)

Role

Biological role

Energy source (HMDB: HMDB0011131)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011131)

Emulsifier (HMDB: HMDB0011131)

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	0.0011 g/L	ALOGPS
logP	6.73	ALOGPS
logP	5.97	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.62	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	20	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.125	31661259
DarkChem	[M-H]-	194.348	31661259
DeepCCS	[M+H]+	183.754	30932474
DeepCCS	[M-H]-	181.396	30932474
DeepCCS	[M-2H]-	214.928	30932474
DeepCCS	[M+Na]+	190.154	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	203.0	32859911
AllCCS	[M+Na]+	203.6	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	199.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(18:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC	3623.3	Standard polar	33892256
MG(18:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC	2614.3	Standard non polar	33892256
MG(18:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC	2750.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(18:0/0:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[Si](C)(C)C	2743.0	Semi standard non polar	33892256
MG(18:0/0:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[Si](C)(C)C	2750.4	Semi standard non polar	33892256
MG(18:0/0:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2807.5	Semi standard non polar	33892256
MG(18:0/0:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C	3006.9	Semi standard non polar	33892256
MG(18:0/0:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[Si](C)(C)C(C)(C)C	3004.9	Semi standard non polar	33892256
MG(18:0/0:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3311.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - MG(18:0/0:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9670300000-c997fc24da788ae94c35	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(18:0/0:0/0:0) 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Positive-QTOF	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Positive-QTOF	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0be6-0069000000-6f7c44088fdbecb9e384	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Positive-QTOF	splash10-014i-0009000000-026fbec0f6407de8e2ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Positive-QTOF	splash10-014i-0009000000-026fbec0f6407de8e2ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Positive-QTOF	splash10-00kb-9005000000-e028cc5d6c2346a05df2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Positive-QTOF	splash10-066u-2179000000-d89ad1f7041af7ca70b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Positive-QTOF	splash10-06fr-9374000000-6e9b2f1885f95c975566	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0a4i-9000000000-c9fb1ba8b26bbe6a7cc7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Negative-QTOF	splash10-0aor-9066000000-290de81cb17b28ab282f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Negative-QTOF	splash10-014l-8090000000-24c902aeb2bf2c0a3988	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Negative-QTOF	splash10-067i-5490000000-693b21cabc4379777e21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 10V, Positive-QTOF	splash10-004i-0009000000-5210059a7b8013bca3ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 20V, Positive-QTOF	splash10-004i-0009000000-5210059a7b8013bca3ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0676-0089000000-9f2768696bd76725446e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Sweat
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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
Sweat	Detected but not Quantified	Not Quantified	Adult	Both	Normal	26755145	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	Colorectal cancer	28587349	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
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

FDB027910

KNApSAcK ID

Not Available

Chemspider ID

10381543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560610

PDB ID

Not Available

ChEBI ID

75550

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
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(18:0/0:0/0:0) (HMDB0011131)

MOL for HMDB0011131 (MG(18:0/0:0/0:0))

3D MOL for HMDB0011131 (MG(18:0/0:0/0:0))

3D SDF for HMDB0011131 (MG(18:0/0:0/0:0))

3D-SDF for HMDB0011131 (MG(18:0/0:0/0:0))

PDB for HMDB0011131 (MG(18:0/0:0/0:0))

3D PDB for HMDB0011131 (MG(18:0/0:0/0:0))

SMILES for HMDB0011131 (MG(18:0/0:0/0:0))

INCHI for HMDB0011131 (MG(18:0/0:0/0:0))

Structure for HMDB0011131 (MG(18:0/0:0/0:0))

3D Structure for HMDB0011131 (MG(18:0/0:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes