NP-MRD: Showing NP-Card for tetratriacontyl nonadecanoate (NP0156122)

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Record Information

Version

2.0

Created at

2022-09-02 13:17:31 UTC

Updated at

2022-09-02 13:17:31 UTC

NP-MRD ID

NP0156122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetratriacontyl nonadecanoate

Description

Tetratriacontanyl nonadecanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. tetratriacontyl nonadecanoate is found in Centipeda minima and Senna spectabilis. Tetratriacontanyl nonadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251511572D          

 55 54  0  0  0  0            999 V2000
   29.5086   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2230   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6520   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3664   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0809   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7954   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5099   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2243   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9388   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6533   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3677   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0822   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7967   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5112   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2256   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9401   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6546   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3690   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0835   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7980   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5124   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2269   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9414   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6559   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3703   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0848   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7993   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5137   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2282   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9427   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6572   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3716   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0861   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8006   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.5150   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5150   19.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.2295   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9440   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6585   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3729   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.0874   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.8019   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5163   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2308   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9453   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6598   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3742   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0887   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8032   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.5176   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.2321   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.9466   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6610   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3755   18.2743    0.0000 C   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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END


  Mrv1533004251511572D          

 55 54  0  0  0  0            999 V2000
   29.5086   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2230   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6520   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3664   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0809   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7954   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5099   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2243   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9388   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6533   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3677   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0822   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7967   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5112   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2256   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9401   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6546   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3690   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0835   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7980   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5124   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2269   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9414   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6559   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3703   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0848   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7993   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5137   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2282   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9427   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6572   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3716   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0861   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8006   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.5150   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5150   19.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.2295   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9440   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6585   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3729   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.0874   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.8019   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5163   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2308   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9453   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6598   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3742   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0887   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8032   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.5176   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.2321   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.9466   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6610   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3755   18.2743    0.0000 C   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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-55-53(54)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3

> <INCHI_KEY>
LLVUYTSXTGPLQB-UHFFFAOYSA-N

> <FORMULA>
C53H106O2

> <MOLECULAR_WEIGHT>
775.429

> <EXACT_MASS>
774.819282653

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.31328915767615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontyl nonadecanoate

> <ALOGPS_LOGP>
11.27

> <JCHEM_LOGP>
22.397141793333333

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
247.5593

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetratriacontyl nonadecanoate

> <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      55.083  33.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      56.416  34.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.750  33.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      59.084  34.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      60.417  33.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      61.751  34.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      63.085  33.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      64.418  34.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      65.752  33.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      67.086  34.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      68.419  33.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      69.753  34.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      71.087  33.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      72.420  34.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      73.754  33.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      75.088  34.112   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      76.422  33.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      77.755  34.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      79.089  33.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      80.423  34.112   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      81.756  33.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      83.090  34.112   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      84.424  33.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      85.757  34.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      87.091  33.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      88.425  34.112   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      89.758  33.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      91.092  34.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      92.426  33.342   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      93.759  34.112   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      95.093  33.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      96.427  34.112   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      97.760  33.342   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      99.094  34.112   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     100.428  33.342   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     101.761  34.112   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     101.761  35.652   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     103.095  33.342   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     104.429  34.112   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     105.762  33.342   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     107.096  34.112   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     108.430  33.342   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     109.763  34.112   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     111.097  33.342   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     112.431  34.112   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     113.765  33.342   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     115.098  34.112   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     116.432  33.342   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     117.766  34.112   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     119.099  33.342   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     120.433  34.112   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     121.767  33.342   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     123.100  34.112   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     124.434  33.342   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     125.768  34.112   0.000  0.00  0.00           C+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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

View in JSmol

Synonyms

Value	Source
Tetratriacontanyl nonadecanoic acid	Generator

Chemical Formula

C₅₃H₁₀₆O₂

Average Mass

775.4290 Da

Monoisotopic Mass

774.81928 Da

IUPAC Name

tetratriacontyl nonadecanoate

Traditional Name

tetratriacontyl nonadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C53H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-55-53(54)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3

InChI Key

LLVUYTSXTGPLQB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centipeda minima	LOTUS Database	35616633
Senna spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	11.27	ALOGPS
logP	22.4	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-7	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	51	ChemAxon
Refractivity	247.56 m³·mol⁻¹	ChemAxon
Polarizability	113.31 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

14633237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for tetratriacontyl nonadecanoate (NP0156122)

MOL for NP0156122 (tetratriacontyl nonadecanoate)

3D MOL for NP0156122 (tetratriacontyl nonadecanoate)

3D SDF for NP0156122 (tetratriacontyl nonadecanoate)

3D-SDF for NP0156122 (tetratriacontyl nonadecanoate)

PDB for NP0156122 (tetratriacontyl nonadecanoate)

3D PDB for NP0156122 (tetratriacontyl nonadecanoate)

SMILES for NP0156122 (tetratriacontyl nonadecanoate)

INCHI for NP0156122 (tetratriacontyl nonadecanoate)

Structure for NP0156122 (tetratriacontyl nonadecanoate)

3D Structure for NP0156122 (tetratriacontyl nonadecanoate)