NP-MRD: Showing NP-Card for (2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium (NP0297823)

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Record Information

Version

2.0

Created at

2022-09-10 08:31:39 UTC

Updated at

2022-09-10 08:31:39 UTC

NP-MRD ID

NP0297823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium

Description

(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Based on a literature review very few articles have been published on (2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210312D          

 28 27  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    7.4763    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  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1  21   1
M  END

     RDKit          3D

 74 73  0  0  0  0  0  0  0  0999 V2000
   10.4811    0.4154   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -0.1783    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   -0.5692   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -1.1592    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -1.5894   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.4569   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    0.6545    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.2275    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.3262    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.7115    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.2393   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.1790    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.6351    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.3931   -0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4865   -0.1908   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -0.6180   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -1.7359    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    0.3035    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    0.0149    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -1.1438    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689   -0.8705    0.0037 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.1136   -1.6358    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2953   -1.2580   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332    0.5329    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.5629   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.8297   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    3.9715    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    3.0309   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9041   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050   -0.4108   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1412    1.2044   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -1.0517    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090    0.5666    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    0.3821   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -1.2375   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.3746    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -2.0261    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -2.3043   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -2.1973    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.8238   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.0311   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    1.0839    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.4782   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -0.5524    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.1475    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -1.2406    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -0.6334    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.6142    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    1.0449   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    1.0755   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -0.6183   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.6401    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.0433    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.4775   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.1242    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.6076   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    0.6314   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.9879   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916   -0.1827    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776    0.9340    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -2.0870    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.2047    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -1.3432    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7180   -1.4218   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8544   -2.7081    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655   -0.4032   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777   -1.5720   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -2.1347   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0849    0.6881   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6224    0.7922    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    1.2107   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    4.5529   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    4.6495    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    3.6433    1.3895 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  6
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
M  CHG  1  21   1
M  END


  Mrv1652309102210312D          

 28 27  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    7.4763    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  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0297823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5/h22H,6-20H2,1-5H3/q+1/t22-/m0/s1

> <INCHI_KEY>
VUOLFEKUUQKXLR-QFIPXVFZSA-N

> <FORMULA>
C23H46NO4

> <MOLECULAR_WEIGHT>
400.623

> <EXACT_MASS>
400.342135385

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88465546651504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium

> <JCHEM_LOGP>
1.4690990828615873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.737361640981883

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
126.45239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium

> <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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      38.843  10.106   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      40.176  10.876   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.613   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.073  11.439   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.840  11.646   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.507  12.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.173  11.646   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.507  13.956   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   25                                                  
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   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₆NO₄

Average Mass

400.6230 Da

Monoisotopic Mass

400.34214 Da

IUPAC Name

(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

InChI Identifier

InChI=1S/C23H46NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5/h22H,6-20H2,1-5H3/q+1/t22-/m0/s1

InChI Key

VUOLFEKUUQKXLR-QFIPXVFZSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Amine
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic cation
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	1.47	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	126.45 m³·mol⁻¹	ChemAxon
Polarizability	50.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

106684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium (NP0297823)

MOL for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

3D MOL for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

3D SDF for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

3D-SDF for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

PDB for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

3D PDB for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

SMILES for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

INCHI for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

Structure for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)

3D Structure for NP0297823 ((2-{[(3s)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium)