Np mrd loader

Showing NP-Card for 1,25-dihexadecyl pentacosanedioate (NP0257952)

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Record Information
Version2.0
Created at2022-09-07 23:13:30 UTC
Updated at2022-09-07 23:13:31 UTC
NP-MRD IDNP0257952
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,25-dihexadecyl pentacosanedioate
Description1,25-Dihexadecyl pentacosanedioate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 1,25-dihexadecyl pentacosanedioate is found in Vachellia nilotica. 1,25-Dihexadecyl pentacosanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0257952 (1,25-dihexadecyl pentacosanedioate)


  Mrv1533004151514122D          

 61 60  0  0  0  0            999 V2000
   33.9355   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6500   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3645   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0789   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7934   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5079   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2224   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9368   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6513   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3658   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0802   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7947   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5092   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2237   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9381   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6526   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3671   20.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0815   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0815   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7960   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5105   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2249   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9394   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6539   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3684   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0828   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7973   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5118   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2262   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.9407   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6552   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.3697   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0841   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7986   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5131   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2275   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9420   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6565   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.3710   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0854   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7999   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5144   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2288   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2288   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.9433   20.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.6578   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3723   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0867   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.8012   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.5157   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.2301   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9446   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6591   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.3735   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0880   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.8025   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.5170   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.2314   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.9459   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6604   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.3748   20.4177    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  2  0  0  0  0
 18 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  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  2  0  0  0  0
 43 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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
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3D MOL for NP0257952 (1,25-dihexadecyl pentacosanedioate)

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3D SDF for NP0257952 (1,25-dihexadecyl pentacosanedioate)

  Mrv1533004151514122D          

 61 60  0  0  0  0            999 V2000
   33.9355   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6500   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3645   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0789   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7934   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5079   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2224   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9368   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6513   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3658   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0802   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7947   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5092   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2237   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9381   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6526   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3671   20.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0815   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0815   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7960   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5105   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2249   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9394   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6539   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3684   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0828   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7973   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5118   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2262   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.9407   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6552   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.3697   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0841   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7986   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5131   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2275   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9420   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6565   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.3710   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0854   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7999   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5144   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2288   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2288   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.9433   20.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.6578   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3723   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0867   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.8012   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.5157   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.2301   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9446   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6591   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.3735   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0880   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.8025   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.5170   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.2314   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.9459   20.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6604   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.3748   20.4177    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  2  0  0  0  0
 18 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  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  2  0  0  0  0
 43 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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H112O4/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60-56(58)52-48-44-40-36-32-28-26-24-22-20-19-21-23-25-27-29-33-37-41-45-49-53-57(59)61-55-51-47-43-39-35-31-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3

> <INCHI_KEY>
XOQILVWJEXSZBA-UHFFFAOYSA-N

> <FORMULA>
C57H112O4

> <MOLECULAR_WEIGHT>
861.519

> <EXACT_MASS>
860.856062086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.5145404839662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,25-dihexadecyl pentacosanedioate

> <ALOGPS_LOGP>
11.00

> <JCHEM_LOGP>
22.546693099000002

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731697878760057

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
267.8674

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,25-dihexadecyl pentacosanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0257952 (1,25-dihexadecyl pentacosanedioate)
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PDB for NP0257952 (1,25-dihexadecyl pentacosanedioate)
HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      63.346  38.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      64.680  37.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      66.014  38.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      67.347  37.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      68.681  38.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      70.015  37.343   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      71.348  38.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      72.682  37.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      74.016  38.113   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      75.349  37.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      76.683  38.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      78.017  37.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      79.350  38.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      80.684  37.343   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      82.018  38.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      83.352  37.343   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      84.685  38.113   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      86.019  37.343   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      86.019  35.803   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      87.353  38.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      88.686  37.343   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      90.020  38.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      91.354  37.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      92.687  38.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      94.021  37.343   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      95.355  38.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      96.688  37.343   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      98.022  38.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      99.356  37.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     100.689  38.113   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     102.023  37.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     103.357  38.113   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     104.690  37.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     106.024  38.113   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     107.358  37.343   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     108.691  38.113   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     110.025  37.343   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     111.359  38.113   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     112.692  37.343   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     114.026  38.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     115.360  37.343   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     116.693  38.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     118.027  37.343   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     118.027  35.803   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     119.361  38.113   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     120.695  37.343   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     122.028  38.113   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     123.362  37.343   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     124.696  38.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     126.029  37.343   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     127.363  38.113   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     128.697  37.343   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     130.030  38.113   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     131.364  37.343   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     132.698  38.113   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     134.031  37.343   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     135.365  38.113   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     136.699  37.343   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     138.032  38.113   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     139.366  37.343   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     140.700  38.113   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   37   36   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   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Download
3D PDB for NP0257952 (1,25-dihexadecyl pentacosanedioate)
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SMILES for NP0257952 (1,25-dihexadecyl pentacosanedioate)
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
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INCHI for NP0257952 (1,25-dihexadecyl pentacosanedioate)
InChI=1S/C57H112O4/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60-56(58)52-48-44-40-36-32-28-26-24-22-20-19-21-23-25-27-29-33-37-41-45-49-53-57(59)61-55-51-47-43-39-35-31-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1,25-Dihexadecyl pentacosanedioic acidGenerator
Chemical FormulaC57H112O4
Average Mass861.5190 Da
Monoisotopic Mass860.85606 Da
IUPAC Name1,25-dihexadecyl pentacosanedioate
Traditional Name1,25-dihexadecyl pentacosanedioate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H112O4/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60-56(58)52-48-44-40-36-32-28-26-24-22-20-19-21-23-25-27-29-33-37-41-45-49-53-57(59)61-55-51-47-43-39-35-31-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
InChI KeyXOQILVWJEXSZBA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vachellia niloticaLOTUS 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
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • 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
logP11ALOGPS
logP22.55ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity267.87 m³·mol⁻¹ChemAxon
Polarizability122.51 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]