NP-MRD: Showing NP-Card for tritriacontyl octacosanoate (NP0316234)

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Record Information

Version

2.0

Created at

2022-09-11 15:17:38 UTC

Updated at

2022-09-11 15:17:38 UTC

NP-MRD ID

NP0316234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tritriacontyl octacosanoate

Description

Tritriacontyl octacosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Tritriacontyl octacosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tritriacontyl octacosanoate has been detected, but not quantified in, tea. tritriacontyl octacosanoate is found in Panax pseudoginseng. This could make tritriacontyl octacosanoate a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061312422D          

 63 62  0  0  0  0            999 V2000
  -20.4039  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1788  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6895  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4643  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7498  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2605  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0354  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5461  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3209  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8316  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6064  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1171  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4026  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6882  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4630  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9737  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2592  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0341  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5448  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8303  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6051  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1158  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4013  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6869  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9724  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2579  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8290  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3183  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1132  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3157  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0302  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4591  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881  -12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
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 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
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 49 47  1  0  0  0  0
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 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 52  1  0  0  0  0
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 57 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  1  0  0  0  0
 61 59  1  0  0  0  0
 62 61  2  0  0  0  0
 63 60  1  0  0  0  0
 63 61  1  0  0  0  0
M  END


  Mrv0541 05061312422D          

 63 62  0  0  0  0            999 V2000
  -20.4039  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1788  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6895  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4643  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7498  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2605  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0354  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5461  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3209  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8316  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6064  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1171  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4026  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6882  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9737  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1145  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3183  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5422  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1132  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3988  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8881  -12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
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 20 18  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 60 58  1  0  0  0  0
 61 59  1  0  0  0  0
 62 61  2  0  0  0  0
 63 60  1  0  0  0  0
 63 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

> <INCHI_KEY>
INEGPTBZICBFNP-UHFFFAOYSA-N

> <FORMULA>
C61H122O2

> <MOLECULAR_WEIGHT>
887.6202

> <EXACT_MASS>
886.944483148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
130.4587550403093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontyl octacosanoate

> <ALOGPS_LOGP>
11.15

> <JCHEM_LOGP>
25.953691113333335

> <ALOGPS_LOGS>
-7.90

> <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>
284.36729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontyl octacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -38.087 -21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.267 -20.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -36.754 -20.569   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.933 -21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -35.420 -21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.600 -20.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -34.086 -20.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.266 -21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.753 -21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.932 -20.569   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -31.419 -20.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.599 -21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -30.085 -21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.265 -20.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -28.752 -20.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.931 -21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -27.418 -21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.598 -20.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.084 -20.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.264 -21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.751 -21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.930 -20.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -23.417 -20.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.597 -21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.083 -21.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.263 -20.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.749 -20.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.929 -21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.416 -21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.082 -20.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.748 -21.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.415 -20.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.081 -21.339   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.747 -20.569   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.596 -20.569   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.414 -21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.262 -21.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.080 -20.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.928 -20.569   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.746 -21.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.595 -21.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.413 -20.569   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.261 -20.569   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.079 -21.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.927 -21.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.745 -20.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.594 -20.569   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.412 -21.339   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.260 -21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.078 -20.569   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.926 -20.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.744 -21.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.593 -21.339   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.589 -20.569   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.259 -20.569   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.923 -21.339   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.925 -21.339   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.257 -20.569   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.591 -20.569   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.590 -21.339   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.258 -21.339   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.258 -22.879   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.924 -20.569   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   35                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   36                                                       
CONECT   35   28   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44                                                       
CONECT   43   41   45                                                       
CONECT   44   42   46                                                       
CONECT   45   43   47                                                       
CONECT   46   44   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   58                                                       
CONECT   57   55   59                                                       
CONECT   58   56   60                                                       
CONECT   59   57   61                                                       
CONECT   60   58   63                                                       
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   60   61                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

View in JSmol

Synonyms

Value	Source
Tritriacontyl octacosanoic acid	Generator

Chemical Formula

C₆₁H₁₂₂O₂

Average Mass

887.6202 Da

Monoisotopic Mass

886.94448 Da

IUPAC Name

tritriacontyl octacosanoate

Traditional Name

tritriacontyl octacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

InChI Key

INEGPTBZICBFNP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax pseudoginseng	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	11.15	ALOGPS
logP	25.95	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	59	ChemAxon
Refractivity	284.37 m³·mol⁻¹	ChemAxon
Polarizability	130.46 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

HMDB0041479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021442

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

129685374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for tritriacontyl octacosanoate (NP0316234)

MOL for NP0316234 (tritriacontyl octacosanoate)

3D MOL for NP0316234 (tritriacontyl octacosanoate)

3D SDF for NP0316234 (tritriacontyl octacosanoate)

3D-SDF for NP0316234 (tritriacontyl octacosanoate)

PDB for NP0316234 (tritriacontyl octacosanoate)

3D PDB for NP0316234 (tritriacontyl octacosanoate)

SMILES for NP0316234 (tritriacontyl octacosanoate)

INCHI for NP0316234 (tritriacontyl octacosanoate)

Structure for NP0316234 (tritriacontyl octacosanoate)

3D Structure for NP0316234 (tritriacontyl octacosanoate)