NP-MRD: Showing NP-Card for icosyl 2,2,2-trifluoroacetate (NP0281161)

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Record Information

Version

2.0

Created at

2022-09-09 07:20:04 UTC

Updated at

2022-09-09 07:20:04 UTC

NP-MRD ID

NP0281161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

icosyl 2,2,2-trifluoroacetate

Description

Eicosyl trifluoroacetate belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom. icosyl 2,2,2-trifluoroacetate is found in Terminalia chebula. Based on a literature review very few articles have been published on Eicosyl trifluoroacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209202D          

 27 26  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    7.2552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    7.5572    0.0000 F   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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
    5.7856    3.4136   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    2.3175   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.9792   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.6786   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    0.6649    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    0.3577    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.4236    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1721    2.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.1588    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.3071    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -1.7115    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -2.0270   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -3.4180   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -3.7763    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -3.0759    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -1.6405    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -1.1900    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.3923   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -0.9105   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    0.5512   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    1.3216   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    2.6981   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    3.2109    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    3.5692   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    3.1928   -1.8797 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555    4.8825   -1.4900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    3.3685   -3.1512 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    3.3951   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    3.2744   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043    4.3989   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    2.3846   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    2.4660   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398    0.1595   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    1.0369   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -0.2997   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    1.4377   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.1558    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    1.6367    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    0.3334    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.6432    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.4351    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.4284    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.9314    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    1.1790    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.0195    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.3903    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -0.2587    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.4654    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.3971    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.8399    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -2.0833   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -1.3037   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -3.7039   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -4.0854   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -4.9196    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -3.6795    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -3.1807   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -3.6195    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.4839    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.9428    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -1.7407    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.1080    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -0.8455   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409   -2.4683   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310   -1.1211   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -1.4854    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305    0.7761    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402    0.8428   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  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
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
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 15 57  1  0
 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
 20 67  1  0
 20 68  1  0
M  END


  Mrv1652309092209202D          

 27 26  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    7.2552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    7.5572    0.0000 F   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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3

> <INCHI_KEY>
JELHWUPDJFSSDO-UHFFFAOYSA-N

> <FORMULA>
C22H41F3O2

> <MOLECULAR_WEIGHT>
394.563

> <EXACT_MASS>
394.305865049

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.6856031051516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosyl 2,2,2-trifluoroacetate

> <JCHEM_LOGP>
9.491874634666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.337691845840729

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
105.9126

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
icosyl trifluoroacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      47.464  10.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      50.131  13.543   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      49.567  11.439   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      48.027  14.107   0.000  0.00  0.00           F+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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
Eicosyl trifluoroacetic acid	Generator

Chemical Formula

C₂₂H₄₁F₃O₂

Average Mass

394.5630 Da

Monoisotopic Mass

394.30587 Da

IUPAC Name

icosyl 2,2,2-trifluoroacetate

Traditional Name

icosyl trifluoroacetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3

InChI Key

JELHWUPDJFSSDO-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
Terminalia chebula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Alpha-halocarboxylic acids and derivatives

Direct Parent

Alpha-halocarboxylic acid derivatives

Alternative Parents

Substituents

Alpha-halocarboxylic acid derivative
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	9.49	ChemAxon
pKa (Strongest Basic)	-8.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	105.91 m³·mol⁻¹	ChemAxon
Polarizability	47.69 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

29740105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14574254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for icosyl 2,2,2-trifluoroacetate (NP0281161)

MOL for NP0281161 (icosyl 2,2,2-trifluoroacetate)

3D MOL for NP0281161 (icosyl 2,2,2-trifluoroacetate)

3D SDF for NP0281161 (icosyl 2,2,2-trifluoroacetate)

3D-SDF for NP0281161 (icosyl 2,2,2-trifluoroacetate)

PDB for NP0281161 (icosyl 2,2,2-trifluoroacetate)

3D PDB for NP0281161 (icosyl 2,2,2-trifluoroacetate)

SMILES for NP0281161 (icosyl 2,2,2-trifluoroacetate)

INCHI for NP0281161 (icosyl 2,2,2-trifluoroacetate)

Structure for NP0281161 (icosyl 2,2,2-trifluoroacetate)

3D Structure for NP0281161 (icosyl 2,2,2-trifluoroacetate)