NP-MRD: Showing NP-Card for (2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate (NP0218735)

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Record Information

Version

2.0

Created at

2022-09-05 19:30:06 UTC

Updated at

2022-09-05 19:30:06 UTC

NP-MRD ID

NP0218735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

Description

ZINC85809281 belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. (2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate is found in Sinularia molesta. Based on a literature review very few articles have been published on ZINC85809281.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221302D          

 56 55  0  0  1  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   17.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   17.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   18.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   18.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   19.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   19.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   20.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   21.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   22.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   22.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   23.2835    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  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END


  Mrv1652309052221302D          

 56 55  0  0  1  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   17.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   17.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   18.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   18.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   19.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   19.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   20.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   21.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   22.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   22.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   23.2835    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  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1

> <INCHI_KEY>
PPDBIVVWNXSKCW-ANFMRNGASA-N

> <FORMULA>
C51H100O5

> <MOLECULAR_WEIGHT>
793.356

> <EXACT_MASS>
792.75707632

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.81559053064821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

> <JCHEM_LOGP>
19.304943280333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140450214907895

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
241.53570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.608  23.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      59.275  23.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      61.943  23.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      63.276  22.673   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      64.610  23.443   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      65.944  21.133   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      67.277  23.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      85.949  23.443   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      61.943  24.983   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      60.609  25.753   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      59.275  24.983   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      60.609  27.293   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      59.275  28.063   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.275  29.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.942  30.373   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      57.942  31.913   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      56.608  32.683   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.608  34.223   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      55.274  34.993   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      55.274  36.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.940  37.303   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.940  38.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.607  39.613   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      52.607  41.153   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      51.273  41.923   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      51.273  43.463   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   39                                                  
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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   19   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₁₀₀O₅

Average Mass

793.3560 Da

Monoisotopic Mass

792.75708 Da

IUPAC Name

(2R)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

Traditional Name

(2R)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1

InChI Key

PPDBIVVWNXSKCW-ANFMRNGASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia molesta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Alkyldiacylglycerols

Alternative Parents

Substituents

Alkyldiacylglycerol
Glycerol ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
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	19.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	241.54 m³·mol⁻¹	ChemAxon
Polarizability	109.82 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

23009939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25113291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate (NP0218735)

MOL for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

3D MOL for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

3D SDF for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

3D-SDF for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

PDB for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

3D PDB for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

SMILES for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

INCHI for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

Structure for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)

3D Structure for NP0218735 ((2r)-1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate)