NP-MRD: Showing NP-Card for 2,3-dihydroxypropyl icosanoate (NP0250869)

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Record Information

Version

2.0

Created at

2022-09-07 13:51:16 UTC

Updated at

2022-09-07 13:51:16 UTC

NP-MRD ID

NP0250869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxypropyl icosanoate

Description

1-Icosanoylglycerol, also known as glyceryl-1-eicosanoate or 1-acylglycerol 20:0, Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Thus, 1-icosanoylglycerol is considered to be a monoradylglycerol lipid molecule. 2,3-dihydroxypropyl icosanoate is found in Bromelia pinguin, Ixora coccinea and Sida spinosa. 2,3-dihydroxypropyl icosanoate was first documented in 2003 (PMID: 12648532). 1-Icosanoylglycerol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 17318782).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510492D          

 27 26  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 73 72  0  0  0  0  0  0  0  0999 V2000
   10.2424   -0.7027    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    0.4522   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    0.9963   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403   -0.0297   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.5172   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    1.0058   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.5374   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    2.0438    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    2.5744    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.5230    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.3506    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.6677    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8806   -1.1531   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8451   -2.3707    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -1.8796    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445   -0.7453    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -0.1891   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151   -0.2190    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845    0.8705   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647    1.2199   -0.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0970    0.1325   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    1.5424    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1322    2.6350    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398   -1.6152   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -0.5037    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343   -0.8909    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8201    1.2492   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811    0.1094   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156    1.8895   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.3279    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.3080   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338   -0.9511   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    1.3793   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.2862   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    1.9027    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.2802    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    0.7635   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    2.3989   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    1.2397    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.8623    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    3.0331    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    3.3754    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    1.2883   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0550    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.6861    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.1795    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.0337   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.5557    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.7966   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.2234    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.7023   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -1.4872   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.8543    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.0133    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.6545   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -4.3184    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.0910   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305   -3.6965   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.2388    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -1.6092    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963   -2.7436    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -1.5447    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974    0.5856   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815    1.7523   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5310    2.1318   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6189   -0.3564   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7079    3.0865    1.7684 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
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 17 18  1  0
 18 19  1  0
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 20 21  2  0
 20 22  1  0
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 24 26  1  0
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  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
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  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
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 12 51  1  0
 12 52  1  0
 13 53  1  0
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 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
M  END


  Mrv1533004251510492D          

 27 26  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3

> <INCHI_KEY>
UMEKPPOFCOUEDT-UHFFFAOYSA-N

> <FORMULA>
C23H46O4

> <MOLECULAR_WEIGHT>
386.617

> <EXACT_MASS>
386.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.93914916410466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl icosanoate

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.8603145396666685

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
112.51149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      49.416  13.130   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      50.750  15.440   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      53.417  16.980   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      56.085  15.440   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
1-Acylglycerol 20:0	ChEBI
1-Arachidoylglycerol	ChEBI
1-Eicosanoylglycerol	ChEBI
2,3-Dihydroxypropyl eicosanoate	ChEBI
3-Eicosanoyloxy-propane-1,2-diol	ChEBI
3-Icosanoyloxy-propane-1,2-diol	ChEBI
Eicosanoic acid 2,3-dihydroxypropyl ester	ChEBI
Glyceryl 1-monoarachidate	ChEBI
Glyceryl-1-eicosanoate	ChEBI
Glyceryl-1-icosanoate	ChEBI
Icosanoic acid 2,3-dihydroxypropyl ester	ChEBI
2,3-Dihydroxypropyl eicosanoic acid	Generator
Eicosanoate 2,3-dihydroxypropyl ester	Generator
Glyceryl 1-monoarachidic acid	Generator
Glyceryl-1-eicosanoic acid	Generator
Glyceryl-1-icosanoic acid	Generator
Icosanoate 2,3-dihydroxypropyl ester	Generator
23-Dihydroxypropyl-eicosanoic ester	ChEMBL
2,3-Dihydroxypropyl icosanoic acid	Generator

Chemical Formula

C₂₃H₄₆O₄

Average Mass

386.6170 Da

Monoisotopic Mass

386.33961 Da

IUPAC Name

2,3-dihydroxypropyl icosanoate

Traditional Name

2,3-dihydroxypropyl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3

InChI Key

UMEKPPOFCOUEDT-UHFFFAOYSA-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
Bromelia pinguin	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Sida spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerols (LMGL01010007 )

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	7.72	ALOGPS
logP	6.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	112.51 m³·mol⁻¹	ChemAxon
Polarizability	50.94 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3246944

PDB ID

Not Available

ChEBI ID

142495

Good Scents ID

Not Available

References

General References

Darwish FM, Reinecke MG: Ecdysteroids and other constituents from Sida spinosa L. Phytochemistry. 2003 Apr;62(8):1179-84. doi: 10.1016/s0031-9422(03)00021-9. [PubMed:12648532 ]
Hernandez-Galicia E, Calzada F, Roman-Ramos R, Alarcon-Aguilar FJ: Monoglycerides and fatty acids from Ibervillea sonorae root: isolation and hypoglycemic activity. Planta Med. 2007 Mar;73(3):236-40. doi: 10.1055/s-2007-967117. Epub 2007 Feb 22. [PubMed:17318782 ]
LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxypropyl icosanoate (NP0250869)

MOL for NP0250869 (2,3-dihydroxypropyl icosanoate)

3D MOL for NP0250869 (2,3-dihydroxypropyl icosanoate)

3D SDF for NP0250869 (2,3-dihydroxypropyl icosanoate)

3D-SDF for NP0250869 (2,3-dihydroxypropyl icosanoate)

PDB for NP0250869 (2,3-dihydroxypropyl icosanoate)

3D PDB for NP0250869 (2,3-dihydroxypropyl icosanoate)

SMILES for NP0250869 (2,3-dihydroxypropyl icosanoate)

INCHI for NP0250869 (2,3-dihydroxypropyl icosanoate)

Structure for NP0250869 (2,3-dihydroxypropyl icosanoate)

3D Structure for NP0250869 (2,3-dihydroxypropyl icosanoate)