Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:16:59 UTC

Update Date

2021-09-26 22:53:30 UTC

HMDB ID

HMDB0245187

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Linoleoyl Glycerol

Description

2-Linoleoyl Glycerol 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 very few articles have been published on 2-Linoleoyl Glycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-linoleoyl glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Linoleoyl Glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245187
     RDKit          3D
2-Linoleoyl Glycerol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.7331    2.3443    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    0.9939    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -0.0142    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.0741    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.1055    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.6658   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3821   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.4470   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.4100   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -1.1009   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.2131   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.0248   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.5900   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.8032    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.7040   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.4727   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.1110   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.0640   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -1.0838   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    0.9827   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.9164    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    0.8792    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2215    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.0437    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767    2.0700    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.6228    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    3.0826    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.3875    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.6755    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.9698    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    0.3614   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -1.0148    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.2759    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    0.8972    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.2164    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.0515    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.5938   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0583   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.8544    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.5538   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.4341   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.8872   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.0490   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.4947   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    0.9738   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.7774   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.5778   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.0410    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.2399    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.1886    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -2.7426   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.8217    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.7166   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -2.1819   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.6843   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.0673   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.0489    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    0.7427    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    1.8235    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -1.0372    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    1.9620   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.9857    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814    1.8307    0.8167 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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
 21 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
 22 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


  Mrv1652303302020102D          

 25 24  0  0  0  0            999 V2000
    3.1084   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245187

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)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)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3

> <INCHI_KEY>
IEPGNWMPIFDNSD-UHFFFAOYSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.524

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.17999293195466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.247333896333334

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245187
     RDKit          3D
2-Linoleoyl Glycerol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.7331    2.3443    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    0.9939    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -0.0142    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.0741    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.1055    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.6658   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3821   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.4470   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.4100   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -1.1009   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.2131   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.0248   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.5900   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.8032    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.7040   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.4727   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.1110   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.0640   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -1.0838   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    0.9827   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.9164    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    0.8792    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2215    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.0437    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767    2.0700    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.6228    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    3.0826    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.3875    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.6755    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.9698    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    0.3614   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -1.0148    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.2759    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    0.8972    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.2164    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.0515    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.5938   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0583   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.8544    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.5538   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.4341   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.8872   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.0490   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.4947   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    0.9738   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.7774   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.5778   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.0410    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.2399    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.1886    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -2.7426   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.8217    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.7166   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -2.1819   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.6843   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.0673   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.0489    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    0.7427    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    1.8235    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -1.0372    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    1.9620   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.9857    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814    1.8307    0.8167 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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
 21 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
 22 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                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0       5.802  -0.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.511  -2.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.056  -2.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.765  -4.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.019  -6.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -6.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.273  -8.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.437  -9.483   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.168 -13.515   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.914 -11.499   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.787 -14.019   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.407 -14.524   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.862 -14.019   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.533 -12.003   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.989 -11.499   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0245187
HETATM    1  C1  UNL     1       7.733   2.344   1.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.374   0.994   1.818  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.572  -0.014   1.002  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.182  -0.074   1.524  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.383  -1.106   0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.374  -0.666  -0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.317  -0.382  -1.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.938  -0.447  -0.865  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.218  -1.410  -1.745  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.189  -1.101  -2.438  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.547   0.213  -2.495  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.904  -0.025  -1.984  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.841  -0.590  -0.599  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.155  -0.803   0.024  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.159  -1.704  -0.534  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.769  -1.473  -1.852  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.444  -0.111  -1.953  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.515  -0.064  -0.937  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.257  -1.084  -0.845  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.781   0.983  -0.083  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.833   0.916   0.825  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.403   0.879   2.277  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.619  -0.222   2.513  1.00  0.00           O  
HETATM   24  C21 UNL     1      -7.783   2.044   0.521  1.00  0.00           C  
HETATM   25  O4  UNL     1      -8.877   2.070   1.360  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.264   2.623   2.675  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.531   3.083   1.425  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.984   2.388   0.892  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.463   0.675   2.885  1.00  0.00           H  
HETATM   30  H5  UNL     1       9.410   0.970   1.415  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.601   0.361  -0.030  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.046  -1.015   1.026  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.116  -0.276   2.593  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.679   0.897   1.303  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.381  -1.216   1.144  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.979  -2.051   0.832  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.367  -0.594  -1.192  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.421  -0.058  -2.421  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.820  -0.854   0.164  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.446   0.554  -0.857  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.621  -2.434  -1.777  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.716  -1.887  -3.066  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.999   1.049  -2.006  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.472   0.495  -3.591  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.363   0.974  -2.038  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.357  -0.777  -2.654  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.255  -1.578  -0.615  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.175   0.041   0.065  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.573   0.240   0.227  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.947  -1.189   1.097  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.673  -2.743  -0.572  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.993  -1.822   0.217  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.283  -1.717  -2.762  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.701  -2.182  -1.862  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.714   0.684  -1.895  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.924  -0.067  -2.955  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.384  -0.049   0.657  1.00  0.00           H  
HETATM   58  H33 UNL     1      -7.358   0.743   2.864  1.00  0.00           H  
HETATM   59  H34 UNL     1      -5.973   1.824   2.640  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.201  -1.037   2.404  1.00  0.00           H  
HETATM   61  H36 UNL     1      -8.073   1.962  -0.539  1.00  0.00           H  
HETATM   62  H37 UNL     1      -7.177   2.986   0.604  1.00  0.00           H  
HETATM   63  H38 UNL     1      -9.681   1.831   0.817  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   24   57
CONECT   22   23   58   59
CONECT   23   60
CONECT   24   25   61   62
CONECT   25   63
END

HMDB0245187
     RDKit          3D
2-Linoleoyl Glycerol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.7331    2.3443    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    0.9939    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -0.0142    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.0741    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.1055    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.6658   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3821   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.4470   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.4100   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -1.1009   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.2131   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.0248   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.5900   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.8032    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.7040   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.4727   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.1110   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.0640   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -1.0838   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    0.9827   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.9164    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    0.8792    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.2215    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.0437    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767    2.0700    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.6228    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    3.0826    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.3875    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.6755    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.9698    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    0.3614   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -1.0148    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.2759    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    0.8972    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.2164    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.0515    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.5938   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0583   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.8544    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.5538   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.4341   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.8872   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.0490   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.4947   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    0.9738   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.7774   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.5778   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.0410    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.2399    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.1886    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -2.7426   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.8217    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.7166   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -2.1819   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.6843   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.0673   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.0489    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    0.7427    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    1.8235    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -1.0372    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    1.9620   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.9857    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6814    1.8307    0.8167 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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
 21 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
 22 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈O₄

Average Molecular Weight

354.524

Monoisotopic Molecular Weight

354.277009704

IUPAC Name

1,3-dihydroxypropan-2-yl octadeca-9,12-dienoate

Traditional Name

1,3-dihydroxypropan-2-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)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)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	5.55	ALOGPS
logP	5.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	105.54 m³·mol⁻¹	ChemAxon
Polarizability	43.18 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]+	194.796	30932474
DeepCCS	[M-H]-	192.371	30932474
DeepCCS	[M-2H]-	225.449	30932474
DeepCCS	[M+Na]+	201.139	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Linoleoyl Glycerol	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	2836.5	Standard polar	33892256
2-Linoleoyl Glycerol	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	2409.3	Standard non polar	33892256
2-Linoleoyl Glycerol	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	2633.4	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 - 2-Linoleoyl Glycerol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Linoleoyl Glycerol GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Linoleoyl Glycerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9351000000-fd7d9e2151e56e4839dd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Linoleoyl Glycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Linoleoyl Glycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Linoleoyl Glycerol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Linoleoyl Glycerol 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 10V, Positive-QTOF	splash10-0a4i-0009000000-7576e9a93decb205b917	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 20V, Positive-QTOF	splash10-0a60-0079000000-11aafdbcc3a9f1b745ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 40V, Positive-QTOF	splash10-00m0-0095000000-68d3cbb969a305b258bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 10V, Positive-QTOF	splash10-004i-0009000000-d4b014a8be99c56b502c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 20V, Positive-QTOF	splash10-004i-0009000000-d4b014a8be99c56b502c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 40V, Positive-QTOF	splash10-0vk9-0009000000-b4845377406e5a3601a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 10V, Positive-QTOF	splash10-00di-0009000000-86c837f82a8c5364a0ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 20V, Positive-QTOF	splash10-0uk9-0009000000-6ebd7569bf1decd5f400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Linoleoyl Glycerol 40V, Positive-QTOF	splash10-0udk-0079000000-4d6fc90517feb1318d5a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

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

FDB028252

KNApSAcK ID

Not Available

Chemspider ID

26458309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549043

PDB ID

Not Available

ChEBI ID

173124

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Linoleoyl Glycerol (HMDB0245187)

MOL for HMDB0245187 (2-Linoleoyl Glycerol)

3D MOL for HMDB0245187 (2-Linoleoyl Glycerol)

3D SDF for HMDB0245187 (2-Linoleoyl Glycerol)

3D-SDF for HMDB0245187 (2-Linoleoyl Glycerol)

PDB for HMDB0245187 (2-Linoleoyl Glycerol)

3D PDB for HMDB0245187 (2-Linoleoyl Glycerol)

SMILES for HMDB0245187 (2-Linoleoyl Glycerol)

INCHI for HMDB0245187 (2-Linoleoyl Glycerol)

Structure for HMDB0245187 (2-Linoleoyl Glycerol)

3D Structure for HMDB0245187 (2-Linoleoyl Glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra