NP-MRD: Showing NP-Card for Octacosyl behenate (NP0074152)

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Record Information

Version

2.0

Created at

2022-04-28 19:19:05 UTC

Updated at

2022-04-28 19:19:05 UTC

NP-MRD ID

NP0074152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octacosyl behenate

Description

Octacosyl docosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Octacosyl behenate is found in Rhaponticum repens, Euphorbia lanata, Euphorbia larica, Euphorbia macroclada and Euphorbia tinctoria . Octacosyl docosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519222D          

 52 51  0  0  0  0            999 V2000
   28.9855   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4145   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1289   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5579   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2724   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9868   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7013   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4158   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1302   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8447   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5592   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2737   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9881   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7026   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4171   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1315   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8460   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5605   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2749   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9894   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7039   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4184   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1328   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8473   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5618   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2762   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9907   17.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.7052   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7052   16.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.4197   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1341   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8486   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5631   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2775   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.9920   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7065   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4210   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1354   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.8499   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5644   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2788   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9933   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7078   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.4223   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1367   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.8512   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5657   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2801   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9946   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.7091   17.5598    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  2  0  0  0  0
 30 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  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
M  END

     RDKit          3D

152151  0  0  0  0  0  0  0  0999 V2000
  -19.4011   -0.9271   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4427   -1.2249    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9896   -1.1369   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7472    0.2211   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    0.5975   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8850   -0.0547   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6074   -1.4964   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -1.9536   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2883   -1.2766   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2646   -1.7817   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5992   -1.4913    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6756   -0.0236    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3685    0.6557    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2673    0.0814    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483    0.7796    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0479    2.2328    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838    2.4757    2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808    1.9870    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    2.7119    3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    2.2713    4.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.8610    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.4696    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.3406    3.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.9736    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.0645    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.7512   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    1.7322   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    1.4969   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    0.3140   -2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.0385   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6463   -1.3240   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.0686   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5226   -1.2860   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5040    0.0945   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    1.1884   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    0.9468   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5614   -0.7771    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3516   -0.5360    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151    0.6951    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0195   -2.7100   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191519222D          

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  1  2  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3

> <INCHI_KEY>
UCTMJUYTYVQCQC-UHFFFAOYSA-N

> <FORMULA>
C50H100O2

> <MOLECULAR_WEIGHT>
733.348

> <EXACT_MASS>
732.77233246

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.92788930382906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosyl docosanoate

> <ALOGPS_LOGP>
11.29

> <JCHEM_LOGP>
21.063435798333337

> <ALOGPS_LOGS>
-7.84

> <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>
233.7563

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      54.106  32.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      55.440  32.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.774  32.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      58.107  32.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      59.441  32.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      60.775  32.008   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      62.108  32.778   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      63.442  32.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      64.776  32.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      66.109  32.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      67.443  32.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      68.777  32.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      70.110  32.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      71.444  32.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      72.778  32.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      74.112  32.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      75.445  32.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      76.779  32.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      78.113  32.778   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      79.446  32.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      80.780  32.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      82.114  32.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      83.447  32.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      84.781  32.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      86.115  32.778   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      87.448  32.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      88.782  32.778   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      90.116  32.008   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      91.449  32.778   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      92.783  32.008   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      92.783  30.468   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      94.117  32.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      95.450  32.008   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      96.784  32.778   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      98.118  32.008   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      99.451  32.778   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     100.785  32.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     102.119  32.778   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     103.452  32.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     104.786  32.778   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     106.120  32.008   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     107.453  32.778   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     108.787  32.008   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     110.121  32.778   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     111.455  32.008   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     112.788  32.778   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     114.122  32.008   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     115.456  32.778   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     116.789  32.008   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     118.123  32.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     119.457  32.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     120.790  32.778   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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
Octacosyl docosanoic acid	Generator

Chemical Formula

C₅₀H₁₀₀O₂

Average Mass

733.3480 Da

Monoisotopic Mass

732.77233 Da

IUPAC Name

octacosyl docosanoate

Traditional Name

octacosyl docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3

InChI Key

UCTMJUYTYVQCQC-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acroptilon repens	LOTUS Database	35616633
Euphorbia lanata	Plant	KNApSAcK
Euphorbia larica	Plant	KNApSAcK
Euphorbia macroclada	LOTUS Database	35616633
Euphorbia tinctoria	Plant	KNApSAcK

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

a wax ester (CPD-7783 )

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	11.29	ALOGPS
logP	21.06	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	233.76 m³·mol⁻¹	ChemAxon
Polarizability	106.93 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

13908827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Octacosyl behenate (NP0074152)

MOL for NP0074152 (Octacosyl behenate)

3D MOL for NP0074152 (Octacosyl behenate)

3D SDF for NP0074152 (Octacosyl behenate)

3D-SDF for NP0074152 (Octacosyl behenate)

PDB for NP0074152 (Octacosyl behenate)

3D PDB for NP0074152 (Octacosyl behenate)

SMILES for NP0074152 (Octacosyl behenate)

INCHI for NP0074152 (Octacosyl behenate)

Structure for NP0074152 (Octacosyl behenate)

3D Structure for NP0074152 (Octacosyl behenate)