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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-26 21:31:43 UTC

Update Date

2022-09-22 18:34:33 UTC

HMDB ID

HMDB0242115

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glyceryl monolinoleate

Description

Glyceryl monolinoleate, also known as (+-)-1-monolinolein or DL-1-linoleoylglycerol, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Glyceryl monolinoleate.

Structure

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

  Mrv1652308262123412D          

 29 28  0  0  0  0            999 V2000
    3.8230    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
M  END

HMDB0242115
     RDKit          3D
Glyceryl monolinoleate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.1599   -2.8298    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294   -2.0294    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -1.3042    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.5086    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.4909   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    1.4327   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.6480   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.8980   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.2886   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.5601   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.4624   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6115   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.4576   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.5670   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3333    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.4781    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1102   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.9330   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -1.5404   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.0597    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -1.8180    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961   -1.3664    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314   -2.2056    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    0.0637    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    0.1890    3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -3.8747    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   -2.3292    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1804   -2.9044    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9398   -1.2959    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8129   -2.6617   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7291   -0.5519    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967   -1.9966    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -1.3498   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.0366    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.0144   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    1.1381    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606    2.1664   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    2.4809   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.6468   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.0494   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.3993   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    0.0458   -3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.9174   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.3105   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.2681   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.3023   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.7980    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2710   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.2035   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.3378    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    2.1862   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.6801    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.3563    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    1.1062    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    0.6425   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -0.7890   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -2.8829    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -1.7427    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162   -1.4335    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541   -2.1512    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    0.4086    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.7031    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    0.2356    3.4154 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
M  END

  Mrv1652308262123412D          

 29 28  0  0  0  0            999 V2000
    3.8230    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242115

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
WECGLUPZRHILCT-HZJYTTRNSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.531

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4336563631112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.247333896333334

> <ALOGPS_LOGS>
-5.13

> <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>
66.76

> <JCHEM_REFRACTIVITY>
105.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242115
     RDKit          3D
Glyceryl monolinoleate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.1599   -2.8298    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294   -2.0294    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -1.3042    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.5086    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.4909   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    1.4327   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.6480   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.8980   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.2886   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.5601   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.4624   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6115   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.4576   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.5670   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3333    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.4781    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1102   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.9330   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -1.5404   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.0597    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -1.8180    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961   -1.3664    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314   -2.2056    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    0.0637    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    0.1890    3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -3.8747    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   -2.3292    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1804   -2.9044    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9398   -1.2959    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8129   -2.6617   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7291   -0.5519    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967   -1.9966    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -1.3498   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.0366    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.0144   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    1.1381    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606    2.1664   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    2.4809   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.6468   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.0494   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.3993   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    0.0458   -3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.9174   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.3105   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.2681   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.3023   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.7980    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2710   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.2035   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.3378    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    2.1862   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.6801    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.3563    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    1.1062    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    0.6425   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -0.7890   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -2.8829    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -1.7427    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162   -1.4335    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541   -2.1512    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    0.4086    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.7031    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    0.2356    3.4154 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
M  END

HEADER    PROTEIN                                 26-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-21         0                                  
HETATM    1  C   UNK     0       7.136   6.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.803   5.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.803   3.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.469   2.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.469   1.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.135   0.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.135  -0.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.469  -1.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.140  -3.231   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.473  -1.691   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.802   1.389   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.802  -1.691   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.135  -4.001   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.803  -5.541   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   20   22                                                       
CONECT   19   20   25                                                       
CONECT   20   18   19   23                                                  
CONECT   21   17   24   25                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   19   21                                                       
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0242115
HETATM    1  C1  UNL     1      -9.160  -2.830   1.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.229  -2.029   0.489  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.207  -1.304   1.311  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.208  -0.509   0.426  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.907   0.491  -0.356  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.325   1.433  -1.268  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.114   1.648  -1.641  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.931   0.898  -1.169  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.309   0.289  -2.408  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.094   0.560  -2.771  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.209   1.462  -2.043  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.018   0.611  -1.640  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.004   1.458  -0.874  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.170   0.567  -0.515  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.222   1.333   0.263  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.388   0.478   0.632  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.104  -0.110  -0.540  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.234  -0.933  -0.048  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.996  -1.540  -0.876  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.486  -1.060   1.301  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.533  -1.818   1.845  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.896  -1.366   1.400  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.831  -2.206   2.015  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.132   0.064   1.847  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.001   0.189   3.227  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.796  -3.875   1.534  1.00  0.00           H  
HETATM   27  H2  UNL     1      -9.203  -2.329   2.387  1.00  0.00           H  
HETATM   28  H3  UNL     1     -10.180  -2.904   0.983  1.00  0.00           H  
HETATM   29  H4  UNL     1      -8.940  -1.296   0.005  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.813  -2.662  -0.308  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.729  -0.552   1.928  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.597  -1.997   1.921  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.726  -1.350  -0.154  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.503  -0.037   1.151  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.822  -0.014  -0.863  1.00  0.00           H  
HETATM   36  H11 UNL     1      -7.492   1.138   0.416  1.00  0.00           H  
HETATM   37  H12 UNL     1      -7.061   2.166  -1.796  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.900   2.481  -2.400  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.240   1.647  -0.703  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.096   0.049  -0.518  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.971  -0.399  -2.969  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.757   0.046  -3.702  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.538   1.917  -1.124  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.842   2.310  -2.698  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.328  -0.268  -1.100  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.494   0.302  -2.583  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.498   1.798   0.059  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.323   2.271  -1.529  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.624   0.203  -1.482  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.851  -0.338   0.028  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.532   2.186  -0.368  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.740   1.680   1.192  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.053  -0.356   1.282  1.00  0.00           H  
HETATM   54  H29 UNL     1       5.108   1.106   1.191  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.501   0.643  -1.241  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.399  -0.789  -1.081  1.00  0.00           H  
HETATM   57  H32 UNL     1       7.385  -2.883   1.540  1.00  0.00           H  
HETATM   58  H33 UNL     1       7.479  -1.743   2.952  1.00  0.00           H  
HETATM   59  H34 UNL     1       9.016  -1.433   0.306  1.00  0.00           H  
HETATM   60  H35 UNL     1      10.654  -2.151   1.445  1.00  0.00           H  
HETATM   61  H36 UNL     1      10.139   0.409   1.555  1.00  0.00           H  
HETATM   62  H37 UNL     1       8.392   0.703   1.307  1.00  0.00           H  
HETATM   63  H38 UNL     1       8.023   0.236   3.415  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    7   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   61   62
CONECT   25   63
END

HMDB0242115
     RDKit          3D
Glyceryl monolinoleate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.1599   -2.8298    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294   -2.0294    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -1.3042    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.5086    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.4909   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    1.4327   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.6480   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.8980   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.2886   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.5601   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.4624   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6115   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.4576   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.5670   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3333    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.4781    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1102   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.9330   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -1.5404   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.0597    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -1.8180    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961   -1.3664    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314   -2.2056    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    0.0637    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    0.1890    3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -3.8747    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   -2.3292    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1804   -2.9044    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9398   -1.2959    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8129   -2.6617   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7291   -0.5519    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967   -1.9966    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -1.3498   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.0366    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.0144   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    1.1381    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606    2.1664   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    2.4809   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.6468   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.0494   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.3993   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    0.0458   -3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.9174   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.3105   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.2681   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.3023   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.7980    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2710   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.2035   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.3378    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    2.1862   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.6801    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.3563    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    1.1062    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    0.6425   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -0.7890   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -2.8829    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -1.7427    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162   -1.4335    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541   -2.1512    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    0.4086    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.7031    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    0.2356    3.4154 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 18 19  2  0
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 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
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 15 52  1  0
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 25 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-1-Monolinolein	ChEBI
(+-)-2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate	ChEBI
(+-)-Glycerol 1-monolinolate	ChEBI
1-(9Z,12Z-Octadecadienoyl)-rac-glycerol	ChEBI
1-Monolinoleoyl-rac-glycerol	ChEBI
DL-1-Linoleoylglycerol	ChEBI
Linoleoyl monoglyceride racemic mixture	ChEBI
MG(18:2(9Z,12Z)/0:0/0:0)[rac]	ChEBI
rac-(9Z,12Z)-Octadecadienoylglycerol	ChEBI
(+-)-2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoic acid	Generator
(+-)-Glycerol 1-monolinolic acid	Generator
Glyceryl monolinoleic acid	Generator
Glyceryl linoleic acid monoester	HMDB
Monolinolein	HMDB
MLG CPD	HMDB

Chemical Formula

C₂₁H₃₈O₄

Average Molecular Weight

354.531

Monoisotopic Molecular Weight

354.277009704

IUPAC Name

2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-

InChI Key

WECGLUPZRHILCT-HZJYTTRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-monoglyceride (CHEBI:75568 )
monoacylglycerol 18:2 (CHEBI:75568 )
Monoacylglycerols (LMGL01010006 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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
logP	5.56	ALOGPS
logP	5.25	ChemAxon
logS	-5.1	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	18	ChemAxon
Refractivity	105.54 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.653	30932474
DeepCCS	[M-H]-	195.295	30932474
DeepCCS	[M-2H]-	228.758	30932474
DeepCCS	[M+Na]+	203.988	30932474
AllCCS	[M+H]+	195.5	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl monolinoleate	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(O)CO	3928.0	Standard polar	33892256
Glyceryl monolinoleate	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(O)CO	2543.7	Standard non polar	33892256
Glyceryl monolinoleate	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(O)CO	2743.6	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 - Glyceryl monolinoleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-9351000000-32bd54237d9b286498ab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl monolinoleate 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 - Glyceryl monolinoleate 10V, Positive-QTOF	splash10-03di-0009000000-1c0a6952088ee6edf835	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl monolinoleate 20V, Positive-QTOF	splash10-03di-0009000000-1c0a6952088ee6edf835	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl monolinoleate 40V, Positive-QTOF	splash10-01ot-9005000000-0ac8256b32d2fd4e2ed3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl monolinoleate 10V, Positive-QTOF	splash10-00di-0009000000-86c837f82a8c5364a0ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl monolinoleate 20V, Positive-QTOF	splash10-00di-0009000000-86c837f82a8c5364a0ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl monolinoleate 40V, Positive-QTOF	splash10-08h0-0089000000-33ccfd00c0b5d47d1ed9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00040789

Chemspider ID

4446589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283469

PDB ID

Not Available

ChEBI ID

75565

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1365851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Glyceryl monolinoleate (HMDB0242115)

MOL for HMDB0242115 (Glyceryl monolinoleate)

3D MOL for HMDB0242115 (Glyceryl monolinoleate)

3D SDF for HMDB0242115 (Glyceryl monolinoleate)

3D-SDF for HMDB0242115 (Glyceryl monolinoleate)

PDB for HMDB0242115 (Glyceryl monolinoleate)

3D PDB for HMDB0242115 (Glyceryl monolinoleate)

SMILES for HMDB0242115 (Glyceryl monolinoleate)

INCHI for HMDB0242115 (Glyceryl monolinoleate)

Structure for HMDB0242115 (Glyceryl monolinoleate)

3D Structure for HMDB0242115 (Glyceryl monolinoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra