NP-MRD: Showing NP-Card for glyceryl 2-linolenate (NP0170131)

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Record Information

Version

2.0

Created at

2022-09-03 06:13:14 UTC

Updated at

2022-09-03 06:13:15 UTC

NP-MRD ID

NP0170131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glyceryl 2-linolenate

Description

MG(0:0/18:3(9Z,12Z,15Z)/0:0), Also known as mag(0:0/18:3) Or 2-monolinolenin, 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. glyceryl 2-linolenate is found in Halimodendron halodendron. MG(0:0/18:3(9Z,12Z,15Z)/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7572   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1861   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3295   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7585   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4730   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9019   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -7.1586    0.0000 O   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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
  -10.3246   -1.0217    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2560   -1.0996   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617   -2.2437   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -2.1372   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -0.8356   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.6673    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -0.5348    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.5510   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    0.7641   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.8522   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.2652   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.2002    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    1.0481    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.1824    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.4408    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    2.4293    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.2525    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    1.2433    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    2.1361   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.1550    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.0744   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232   -0.0151   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992   -1.1587    0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -1.1474   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.2510   -2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871   -1.6888    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7331    0.0155    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9318   -1.3237    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802   -1.3301   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8079   -0.1326   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7935   -3.2573   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -3.0407   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525    0.0303   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842   -0.7450   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -0.6518    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -0.4077    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -0.8652   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -1.3642    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    1.6578   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.8842   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -1.2643   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -0.1007   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -1.0558    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -0.3458    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.0309    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.9666    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    1.3596   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.3255   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    2.5461   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    3.3303    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    2.4596    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    3.3635    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.3098    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    1.2877    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929    0.9465   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091    0.8623    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -0.0165   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -1.3755    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269   -2.0793   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -1.1125   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431   -1.6685   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 17 53  1  0
 17 54  1  0
 16 51  1  0
 16 52  1  0
 15 49  1  0
 15 50  1  0
 14 47  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 12 43  1  0
 12 44  1  0
 11 41  1  0
 11 42  1  0
 10 40  1  0
  9 39  1  0
  8 37  1  0
  8 38  1  0
  7 36  1  0
  6 35  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  3 31  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7572   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1861   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3295   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7585   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4730   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9019   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -7.1586    0.0000 O   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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/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/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-

> <INCHI_KEY>
ZCCLDKGWJIREQF-PDBXOOCHSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.5081

> <EXACT_MASS>
352.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59636467626636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.885412239666667

> <ALOGPS_LOGS>
-4.88

> <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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
106.65929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      43.797  -9.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.537  -9.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.277  -9.261   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.058  -9.989   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.017  -9.989   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.684 -11.053   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      43.504 -11.108   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      17.678 -11.823   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.011 -11.053   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.345 -11.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.679 -11.823   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.013 -11.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.346 -11.823   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.680 -11.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.014 -11.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.347 -11.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.681 -11.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.015 -11.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.348 -11.823   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.682 -11.053   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.016 -11.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.350 -11.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.683 -11.823   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.017 -11.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.351 -11.823   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.351 -13.363   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    2   25                                                       
CONECT    7    2                                                            
CONECT    8    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                                                       
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   26    6                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-(9Z,12Z,15Z)-Octadecatrienoyl-sn-glycerol	ChEBI
2-Monolinolenin	ChEBI
2-Monolinolenoylglycerol	ChEBI
Glycerol-2-linoleneate	ChEBI
MG (0:0/18:3(N-3)/0:0)	ChEBI
Glycerol-2-linoleneic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-(9Z,12Z,15Z-Octadeatrienoyl)-rac-glycerol	HMDB
2-a-Linolenoyl-glycerol	HMDB
2-alpha-Linolenoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/18:3)	HMDB
MAG(0:0/18:3n3)	HMDB
MAG(0:0/18:3W3)	HMDB
MAG(18:3)	HMDB
MG(0:0/18:3)	HMDB
MG(0:0/18:3n3)	HMDB
MG(0:0/18:3W3)	HMDB
MG(18:3)	HMDB

Chemical Formula

C₂₁H₃₆O₄

Average Mass

352.5081 Da

Monoisotopic Mass

352.26136 Da

IUPAC Name

1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Traditional Name

1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C21H36O4/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/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-

InChI Key

ZCCLDKGWJIREQF-PDBXOOCHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Halimodendron halodendron	LOTUS Database	35616633

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

2-monoglyceride (CHEBI:75474 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.13	ALOGPS
logP	4.89	ChemAxon
logS	-4.9	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	17	ChemAxon
Refractivity	106.66 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0011540

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028254

KNApSAcK ID

Not Available

Chemspider ID

9849475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11674746

PDB ID

Not Available

ChEBI ID

75474

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for glyceryl 2-linolenate (NP0170131)

MOL for NP0170131 (glyceryl 2-linolenate)

3D MOL for NP0170131 (glyceryl 2-linolenate)

3D SDF for NP0170131 (glyceryl 2-linolenate)

3D-SDF for NP0170131 (glyceryl 2-linolenate)

PDB for NP0170131 (glyceryl 2-linolenate)

3D PDB for NP0170131 (glyceryl 2-linolenate)

SMILES for NP0170131 (glyceryl 2-linolenate)

INCHI for NP0170131 (glyceryl 2-linolenate)

Structure for NP0170131 (glyceryl 2-linolenate)

3D Structure for NP0170131 (glyceryl 2-linolenate)