MiMeDB: Showing metabocard for 1-Octadecanoyl-rac-glycerol (MMDBc0031689)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:30 UTC

Update Date

2024-04-30 19:51:21 UTC

Metabolite ID

MMDBc0031689

Metabolite Identification

Common Name

1-Octadecanoyl-rac-glycerol

Description

1-octadecanoyl-rac-glycerol is a member of the chemical class known as Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. (inferred from compound structure)

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
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 11 47  1  0
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 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
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 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>
MMDBc0031689

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₁H₄₂O₄

Average Mass

358.5558

Monoisotopic Mass

358.308309832

IUPAC Name

(2S)-2,3-dihydroxypropyl octadecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl octadecanoate

CAS Registry Number

Not Available

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9670300000-c997fc24da788ae94c35	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0be6-0069000000-6f7c44088fdbecb9e384	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-026fbec0f6407de8e2ce	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-026fbec0f6407de8e2ce	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9005000000-e028cc5d6c2346a05df2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066u-2179000000-d89ad1f7041af7ca70b3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06fr-9374000000-6e9b2f1885f95c975566	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c9fb1ba8b26bbe6a7cc7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-9066000000-290de81cb17b28ab282f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-8090000000-24c902aeb2bf2c0a3988	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067i-5490000000-693b21cabc4379777e21	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-5210059a7b8013bca3ec	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-5210059a7b8013bca3ec	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0676-0089000000-9f2768696bd76725446e	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Sweat
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194109	Lysophosphatidic acid phosphatase type 6	Enzyme	Q9NPH0	Homo sapiens
MMDBp0195471	Acylglycerol kinase, mitochondrial	Unknown	Q53H12	Homo sapiens
MMDBp0196461	Ectonucleotide pyrophosphatase/phosphodiesterase family member 6	Enzyme	Q6UWR7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Sweat	Detected but not Quantified	Adult	Both	Normal	HMDB	26755145
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	28587349
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0011131

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

References

Synthesis Reference

Not Available

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
EAFUS: Everything Added to Food in the United States. [Link]

Showing metabocard for 1-Octadecanoyl-rac-glycerol (MMDBc0031689)

MOL for #<Metabolite:0x00005634bf7ec8a0>

3D MOL for #<Metabolite:0x00005634bf7ec8a0>

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PDB for #<Metabolite:0x00005634bf7ec8a0>

3D PDB for #<Metabolite:0x00005634bf7ec8a0>

SMILES for #<Metabolite:0x00005634bf7ec8a0>

INCHI for #<Metabolite:0x00005634bf7ec8a0>

Structure for #<Metabolite:0x00005634bf7ec8a0>

3D Structure for #<Metabolite:0x00005634bf7ec8a0>