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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 14:51:07 UTC

Update Date

2022-11-30 19:03:55 UTC

HMDB ID

HMDB0011153

Secondary Accession Numbers

HMDB11153

Metabolite Identification

Common Name

MG(P-18:0/0:0/0:0)

Description

1-(1Z-octadecenyl)-sn-glycerol is an ether lipid. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.

Structure

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

HMDB0011153
     RDKit          3D
MG(P-18:0/0:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.1770    2.4137   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    2.3948   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.9790   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.0218    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.3896    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.0648    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.6038   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -0.4285    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.0075   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.0687   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.5852    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.4954    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.1383    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.9301    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.1794   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.1454   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -1.7612    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -1.5948    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.8463    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    0.5647    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193    1.1351   -0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3646    0.5671   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    2.6424   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    3.1967   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    2.0732    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    1.7738   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    3.4681   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.6186    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    3.1122   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    0.9666   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.7377   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.1331    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.4018    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -2.0355    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -1.6362   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -2.2972    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -3.1621   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.3185   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.4283   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.4048    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -0.8096    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.2061   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.9876   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.6444   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.8783   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.4042    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.1103    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.3315    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.8701    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9641    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.6049   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.3658    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.7492   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.6243    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.2935   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -1.9874   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -0.7152   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -2.3411    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -2.0641    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    0.7701    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.0663    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    0.9324   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.3415    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    3.1299   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    2.7668    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981    4.1407   -0.9176 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END


  Mrv1652304202019372D          

 25 24  0  0  1  0            999 V2000
   21.5537   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   -6.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2035   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   -7.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4663   -7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8113   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0943   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6653   -6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9483   -6.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5194   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075   -6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904   -6.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3786   -6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616   -6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -6.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208   -6.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919   -6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -6.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  2  0  0  0  0
 10  9  1  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
  5  8  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011153

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h17-18,21-23H,2-16,19-20H2,1H3/b18-17-/t21-/m0/s1

> <INCHI_KEY>
WXWPBUKRBCYIMR-OGLOHFSISA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.5564

> <EXACT_MASS>
342.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91637584049212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.363951850666665

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.56262124689031

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625683793875076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968597794359882

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
103.64799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011153
     RDKit          3D
MG(P-18:0/0:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.1770    2.4137   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    2.3948   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.9790   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.0218    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.3896    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.0648    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.6038   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -0.4285    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.0075   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.0687   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.5852    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.4954    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.1383    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.9301    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.1794   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.1454   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -1.7612    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -1.5948    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.8463    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    0.5647    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193    1.1351   -0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3646    0.5671   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    2.6424   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    3.1967   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    2.0732    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    1.7738   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    3.4681   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.6186    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    3.1122   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    0.9666   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.7377   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.1331    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.4018    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -2.0355    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -1.6362   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -2.2972    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -3.1621   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.3185   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.4283   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.4048    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -0.8096    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.2061   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.9876   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.6444   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.8783   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.4042    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.1103    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.3315    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.8701    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9641    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.6049   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.3658    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.7492   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.6243    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.2935   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -1.9874   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -0.7152   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -2.3411    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -2.0641    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    0.7701    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.0663    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    0.9324   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.3415    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    3.1299   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    2.7668    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981    4.1407   -0.9176 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      40.234 -11.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.973 -12.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.713 -11.381   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.494 -12.109   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.453 -12.109   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.990 -13.564   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      40.070 -13.619   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      35.114 -11.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.776 -11.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.437 -12.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.109 -11.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.770 -12.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.441 -11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.103 -12.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.774 -11.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.435 -12.058   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.107 -11.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.768 -12.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.439 -11.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.101 -12.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.772 -11.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.434 -12.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.105 -11.229   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.766 -11.991   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.438 -11.212   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3    8                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9    5                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0011153
HETATM    1  C1  UNL     1       8.177   2.414  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.678   2.395  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.307   0.979  -0.847  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.757   0.022   0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.468  -1.390   0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.197  -2.065   0.133  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.940  -1.604  -0.482  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.310  -0.428   0.226  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.101   0.007  -0.526  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.089  -1.069  -0.615  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.592  -1.585   0.693  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.023  -0.495   1.492  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.176   0.138   0.784  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.233  -0.930   0.516  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.367  -0.179  -0.181  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.451  -1.145  -0.495  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.968  -1.761   0.732  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.257  -1.595   1.060  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.072  -0.846   0.234  1.00  0.00           O  
HETATM   20  C19 UNL     1      -7.156   0.565   0.336  1.00  0.00           C  
HETATM   21  C20 UNL     1      -8.119   1.135  -0.683  1.00  0.00           C  
HETATM   22  O2  UNL     1      -9.365   0.567  -0.425  1.00  0.00           O  
HETATM   23  C21 UNL     1      -8.193   2.642  -0.405  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.148   3.197  -1.229  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.409   2.073   0.807  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.689   1.774  -0.968  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.511   3.468  -0.393  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.143   2.619   0.534  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.336   3.112  -1.165  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.280   0.967  -1.148  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.951   0.738  -1.761  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.895   0.133   0.235  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.484   0.402   1.244  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.236  -2.036   0.609  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.860  -1.636  -1.054  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.929  -2.297   1.230  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.311  -3.162  -0.250  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.188  -1.318  -1.553  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.197  -2.428  -0.617  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.938   0.405   0.486  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.979  -0.810   1.276  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.452   0.206  -1.584  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.700   0.988  -0.196  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.200  -0.644  -1.170  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.442  -1.878  -1.293  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.131  -2.404   0.493  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.412  -2.110   1.266  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.691   0.331   1.725  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.322  -0.870   2.512  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.632   0.964   1.400  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.940   0.605  -0.182  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.552  -1.366   1.481  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.865  -1.749  -0.120  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.660   0.624   0.513  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.030   0.293  -1.106  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.024  -1.987  -1.115  1.00  0.00           H  
HETATM   57  H33 UNL     1      -5.254  -0.715  -1.132  1.00  0.00           H  
HETATM   58  H34 UNL     1      -4.299  -2.341   1.347  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.605  -2.064   1.975  1.00  0.00           H  
HETATM   60  H36 UNL     1      -7.620   0.770   1.340  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.197   1.066   0.198  1.00  0.00           H  
HETATM   62  H38 UNL     1      -7.766   0.932  -1.704  1.00  0.00           H  
HETATM   63  H39 UNL     1      -9.485   0.342   0.530  1.00  0.00           H  
HETATM   64  H40 UNL     1      -7.232   3.130  -0.598  1.00  0.00           H  
HETATM   65  H41 UNL     1      -8.409   2.767   0.679  1.00  0.00           H  
HETATM   66  H42 UNL     1      -9.298   4.141  -0.918  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   58
CONECT   18   19   59
CONECT   19   20
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   64   65
CONECT   24   66
END

HMDB0011153
     RDKit          3D
MG(P-18:0/0:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.1770    2.4137   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    2.3948   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.9790   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.0218    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.3896    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.0648    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.6038   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -0.4285    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.0075   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.0687   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.5852    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.4954    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.1383    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.9301    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.1794   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.1454   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -1.7612    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -1.5948    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.8463    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    0.5647    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193    1.1351   -0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3646    0.5671   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    2.6424   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    3.1967   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    2.0732    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    1.7738   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    3.4681   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.6186    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    3.1122   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    0.9666   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.7377   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.1331    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.4018    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -2.0355    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -1.6362   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -2.2972    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -3.1621   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.3185   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.4283   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.4048    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -0.8096    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.2061   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.9876   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.6444   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.8783   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.4042    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.1103    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.3315    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.8701    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9641    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.6049   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.3658    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.7492   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.6243    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.2935   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -1.9874   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -0.7152   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -2.3411    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -2.0641    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    0.7701    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.0663    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    0.9324   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.3415    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    3.1299   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    2.7668    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981    4.1407   -0.9176 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1Z-Octadecenyl)-sn-glycerol	HMDB
MAG(18:1)	HMDB
MAG(p-18:0)	HMDB
MAG(p-18:0/0:0/0:0)	HMDB
MG(18:1)	HMDB
MG(p-18:0)	HMDB
MG(O-18:1(1Z))	HMDB
MG(O-18:1(1Z)/0:0/0:0)	HMDB
(2S)-3-[(1Z)-1-Octadecen-1-yloxy]-1,2-propanediol	HMDB
MAG(O-18:1(1Z))	HMDB
MAG(O-18:1(1Z)/0:0/0:0)	HMDB
MG(P-18:0/0:0/0:0)	HMDB

Chemical Formula

C₂₁H₄₂O₃

Average Molecular Weight

342.5564

Monoisotopic Molecular Weight

342.31339521

IUPAC Name

(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

Traditional Name

(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol

CAS Registry Number

18330-10-4

SMILES

[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h17-18,21-23H,2-16,19-20H2,1H3/b18-17-/t21-/m0/s1

InChI Key

WXWPBUKRBCYIMR-OGLOHFSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycerol vinyl ethers

Direct Parent

Glycerol vinyl ethers

Alternative Parents

Substituents

Glycerol vinyl ether
Monoradylglycerol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0011153)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00061 g/L	ALOGPS
logP	7.68	ALOGPS
logP	6.36	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	103.65 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.494	31661259
DarkChem	[M-H]-	190.144	31661259
DeepCCS	[M+H]+	183.386	30932474
DeepCCS	[M-H]-	181.028	30932474
DeepCCS	[M-2H]-	214.337	30932474
DeepCCS	[M+Na]+	189.563	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(P-18:0/0:0/0:0)	[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC	3092.6	Standard polar	33892256
MG(P-18:0/0:0/0:0)	[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC	2480.7	Standard non polar	33892256
MG(P-18:0/0:0/0:0)	[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC	2624.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(P-18:0/0:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO)O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
MG(P-18:0/0:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[Si](C)(C)C	2679.4	Semi standard non polar	33892256
MG(P-18:0/0:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2718.0	Semi standard non polar	33892256
MG(P-18:0/0:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO)O[Si](C)(C)C(C)(C)C	2904.3	Semi standard non polar	33892256
MG(P-18:0/0:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[Si](C)(C)C(C)(C)C	2894.4	Semi standard non polar	33892256
MG(P-18:0/0:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3179.4	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 - MG(P-18:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9522000000-0648546cc503b4c8335c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(P-18:0/0:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9541300000-efd7e4fb3112e64dc9d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(P-18:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 10V, Positive-QTOF	splash10-0006-1029000000-86a28a90d96e2a6e724f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 20V, Positive-QTOF	splash10-0kdi-9364000000-6eb94753fc24766bbe39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0zic-9660000000-0fc2fabe0d71efa65840	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 10V, Negative-QTOF	splash10-0006-2039000000-2b365febf58959bf1d8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 20V, Negative-QTOF	splash10-060c-8094000000-f790818d7e947f008d85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 40V, Negative-QTOF	splash10-0abc-9040000000-2297dbd7a9f5424a259a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 10V, Positive-QTOF	splash10-056u-9135000000-ced185e311bc29fba73d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 20V, Positive-QTOF	splash10-0a6r-9232000000-5c9fbf28d6fdc56a0e2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0a4i-9000000000-ed5d55a35b491f17e3af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 10V, Negative-QTOF	splash10-0006-1019000000-3b0002a435a4257345df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 20V, Negative-QTOF	splash10-00r6-9040000000-e897728eb787640c14c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(P-18:0/0:0/0:0) 40V, Negative-QTOF	splash10-014r-4390000000-0ebabe6a97ee569852b6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB112192

KNApSAcK ID

Not Available

Chemspider ID

9998726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11824075

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Monoglyceride lipase

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

Showing metabocard for MG(P-18:0/0:0/0:0) (HMDB0011153)

MOL for HMDB0011153 (MG(P-18:0/0:0/0:0))

3D MOL for HMDB0011153 (MG(P-18:0/0:0/0:0))

3D SDF for HMDB0011153 (MG(P-18:0/0:0/0:0))

3D-SDF for HMDB0011153 (MG(P-18:0/0:0/0:0))

PDB for HMDB0011153 (MG(P-18:0/0:0/0:0))

3D PDB for HMDB0011153 (MG(P-18:0/0:0/0:0))

SMILES for HMDB0011153 (MG(P-18:0/0:0/0:0))

INCHI for HMDB0011153 (MG(P-18:0/0:0/0:0))

Structure for HMDB0011153 (MG(P-18:0/0:0/0:0))

3D Structure for HMDB0011153 (MG(P-18:0/0:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes