Np mrd loader

Showing NP-Card for 11-oxodotriacontyl hexadecanoate (NP0317348)

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Record Information
Version2.0
Created at2022-09-11 17:11:26 UTC
Updated at2022-09-11 17:11:27 UTC
NP-MRD IDNP0317348
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-oxodotriacontyl hexadecanoate
Description11-Oxodotriacontyl hexadecanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 11-oxodotriacontyl hexadecanoate is found in Osmunda regalis. Based on a literature review very few articles have been published on 11-oxodotriacontyl hexadecanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0317348 (11-oxodotriacontyl hexadecanoate)


  Mrv1652309112219112D          

 51 50  0  0  0  0            999 V2000
   27.7480   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1770   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8914   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6059   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3204   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0349   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7493   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4638   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1783   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8927   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6072   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3217   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0362   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7506   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4651   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1796   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6085   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3230   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0374   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0387   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7532   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4677   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1822   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8966   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6111   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0400   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7545   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4690   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1835   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8979   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.6124   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3269   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0413   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.7558   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4703   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1848   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8992   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6137   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3282   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0426   16.8453    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
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 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
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 35 37  1  0  0  0  0
 37 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
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 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
M  END
Download

3D MOL for NP0317348 (11-oxodotriacontyl hexadecanoate)

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3D SDF for NP0317348 (11-oxodotriacontyl hexadecanoate)

  Mrv1652309112219112D          

 51 50  0  0  0  0            999 V2000
   27.7480   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1770   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8914   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6059   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3204   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0349   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7493   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4638   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1783   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8927   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6072   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3217   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0362   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7506   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4651   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1796   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6085   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3230   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0374   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0387   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7532   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4677   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1822   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8966   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6111   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0400   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7545   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4690   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1835   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8979   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.6124   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3269   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0413   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.7558   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4703   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1848   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8992   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6137   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3282   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0426   16.8453    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  2  0  0  0  0
 22 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  2  0  0  0  0
 35 37  1  0  0  0  0
 37 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
M  END
> <DATABASE_ID>
NP0317348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H94O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-31-35-39-43-47(49)44-40-36-32-29-30-34-38-42-46-51-48(50)45-41-37-33-28-26-23-16-14-12-10-8-6-4-2/h3-46H2,1-2H3

> <INCHI_KEY>
OIRWVGWXFPKUFW-UHFFFAOYSA-N

> <FORMULA>
C48H94O3

> <MOLECULAR_WEIGHT>
719.277

> <EXACT_MASS>
718.720296887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.08123908995726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-oxodotriacontyl hexadecanoate

> <JCHEM_LOGP>
18.995080743000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8610004899893795

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
225.19570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-oxodotriacontyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0317348 (11-oxodotriacontyl hexadecanoate)
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PDB for NP0317348 (11-oxodotriacontyl hexadecanoate)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      51.796  31.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.130  30.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      54.464  31.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      55.797  30.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      57.131  31.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      58.465  30.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      59.798  31.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      61.132  30.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      62.466  31.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      63.799  30.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      65.133  31.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      66.467  30.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      67.800  31.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      69.134  30.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      70.468  31.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      71.802  30.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      73.135  31.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      74.469  30.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      75.803  31.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      77.136  30.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      78.470  31.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      79.804  30.675   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      79.804  29.135   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      81.137  31.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      82.471  30.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      83.805  31.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      85.138  30.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      86.472  31.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      87.806  30.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      89.139  31.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      90.473  30.675   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      91.807  31.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      93.140  30.675   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      94.474  31.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      95.808  30.675   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      95.808  29.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      97.141  31.445   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      98.475  30.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      99.809  31.445   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     101.142  30.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     102.476  31.445   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     103.810  30.675   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     105.143  31.445   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     106.477  30.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     107.811  31.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     109.145  30.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     110.478  31.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     111.812  30.675   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     113.146  31.445   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     114.479  30.675   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     115.813  31.445   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   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                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

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3D PDB for NP0317348 (11-oxodotriacontyl hexadecanoate)
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SMILES for NP0317348 (11-oxodotriacontyl hexadecanoate)
CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
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INCHI for NP0317348 (11-oxodotriacontyl hexadecanoate)
InChI=1S/C48H94O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-31-35-39-43-47(49)44-40-36-32-29-30-34-38-42-46-51-48(50)45-41-37-33-28-26-23-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
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View in JSmol
Synonyms
ValueSource
11-Oxodotriacontyl hexadecanoic acidGenerator
Chemical FormulaC48H94O3
Average Mass719.2770 Da
Monoisotopic Mass718.72030 Da
IUPAC Name11-oxodotriacontyl hexadecanoate
Traditional Name11-oxodotriacontyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H94O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-31-35-39-43-47(49)44-40-36-32-29-30-34-38-42-46-51-48(50)45-41-37-33-28-26-23-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChI KeyOIRWVGWXFPKUFW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Osmunda regalisLOTUS Database
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentWax monoesters  
Alternative Parents
Substituents
  • Wax monoester skeleton
    • 

  • Fatty alcohol ester
    • 

  • Ketone
    • 

  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP19ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity225.2 m³·mol⁻¹ChemAxon
Polarizability102.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192793  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]