NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate (NP0293373)

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Record Information

Version

2.0

Created at

2022-09-10 01:20:49 UTC

Updated at

2022-09-10 01:20:49 UTC

NP-MRD ID

NP0293373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate

Description

3-(Acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate is found in Helichrysum argyrophyllum. Based on a literature review very few articles have been published on 3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203202D          

 26 25  0  0  0  0            999 V2000
    4.5193    8.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    6.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    5.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    6.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858    6.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    6.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973    5.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3956    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
    4.4502   -4.6379    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171   -3.4850    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -2.2722    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -2.0866   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -1.1432    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.2756    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.0955    0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    1.3034    0.9935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5475    2.1880    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    2.5881    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.4535    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    3.8001   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    4.0136   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.7846   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.8371   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    0.6766    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    1.3387    1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.2994   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.3018   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    1.5886   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.5922   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    0.8191   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -0.6486   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702   -1.0549   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -0.5661    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -2.5515   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -5.4581    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -4.3093    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -4.9976    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -3.6566    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -2.5630   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.3834    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -0.9839   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.9652    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    3.1411    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    1.7235    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707    3.7036    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    4.8177   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    3.0610   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    2.7421   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.7707   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.4270    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -1.2915   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -0.4406   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    0.5298   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    2.3488   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    1.9601   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.2715    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    2.6998    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    1.1873   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.0925    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -1.0884    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -1.1652   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -0.5854   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7771   -1.1827    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845   -0.4786    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    0.4473    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -3.0762    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797   -2.8840   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -2.8503   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
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 18 42  1  0
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 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END


  Mrv1652309102203202D          

 26 25  0  0  0  0            999 V2000
    4.5193    8.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    6.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    5.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    6.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858    6.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    6.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973    5.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3956    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC(COC(C)=O)COC(=O)CCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3

> <INCHI_KEY>
FOAWEIORASVSBJ-UHFFFAOYSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.486

> <EXACT_MASS>
370.235538815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44276015343382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate

> <JCHEM_LOGP>
4.911140966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4816848438061925

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
99.4304

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.436  15.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.634  14.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.394  12.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.957  12.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.592  11.825   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.352  10.304   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.029  12.378   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.227  11.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.987   9.889   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.550   9.336   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.310   7.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.508   6.846   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.873   7.261   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.664  11.963   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.862  10.995   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.299  11.548   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.538  13.070   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.497  10.580   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.934  11.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.131  10.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.569  10.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.766   9.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.204  10.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.401   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.838   9.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.162   7.814   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoic acid	Generator

Chemical Formula

C₂₀H₃₄O₆

Average Mass

370.4860 Da

Monoisotopic Mass

370.23554 Da

IUPAC Name

3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate

Traditional Name

3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC(COC(C)=O)COC(=O)CCCCCCC(C)C

InChI Identifier

InChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3

InChI Key

FOAWEIORASVSBJ-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
Helichrysum argyrophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	4.91	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	99.43 m³·mol⁻¹	ChemAxon
Polarizability	42.44 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

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

162940959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate (NP0293373)

MOL for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

3D MOL for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

3D SDF for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

3D-SDF for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

PDB for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

3D PDB for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

SMILES for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

INCHI for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

Structure for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)

3D Structure for NP0293373 (3-(acetyloxy)-2-[(2-methylbut-2-enoyl)oxy]propyl 8-methylnonanoate)