NP-MRD: Showing NP-Card for Tribrassidin (NP0333271)

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Record Information

Version

2.0

Created at

2024-05-17 20:56:37 UTC

Updated at

2024-09-03 04:21:48 UTC

NP-MRD ID

NP0333271

Natural Product DOI

https://doi.org/10.57994/2618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tribrassidin

Description

Tribrassidin belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on Tribrassidin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01292323322D          

 75 74  0  0  0  0            999 V2000
   13.7526   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408    2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.9526    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  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 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
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 41 42  2  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END


  Mrv2104 01292323322D          

 75 74  0  0  0  0            999 V2000
   13.7526   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3263    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8974    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4684    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3250    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 49 50  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 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
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25+,29-26+,30-27+

> <INCHI_KEY>
XDSPGKDYYRNYJI-WUOFIQDXSA-N

> <FORMULA>
C69H128O6

> <MOLECULAR_WEIGHT>
1053.777

> <EXACT_MASS>
1052.971091842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
203

> <JCHEM_AVERAGE_POLARIZABILITY>
144.7715308474862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(13E)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_LOGP>
25.84061868433333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
327.45809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(13E)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-23         0                                  
HETATM    1  C   UNK     0      25.672  30.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.672  28.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.005  27.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.005  26.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.339  25.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.339  24.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.673  23.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.673  21.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.006  20.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      47.010  20.982   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      48.344  18.672   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      51.012  17.132   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      49.678  16.362   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      48.344  17.132   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      49.678  14.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.344  14.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.344  12.512   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      47.010  11.742   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.010  10.202   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.677   9.432   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.677   7.892   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.343   7.122   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.343   5.582   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.009   4.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.009   3.272   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.676   2.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.676   0.962   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.342   0.192   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.008   0.962   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.675   0.192   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.341   0.962   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.007   0.192   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.674   0.962   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.340   0.192   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.006   0.962   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      53.679  18.672   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      55.013  20.982   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      73.684  20.982   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      75.018  21.752   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      75.018  23.292   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      76.351  24.062   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      76.351  25.602   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      77.685  26.372   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      77.685  27.912   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   51                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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                                                       
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                                                            
CONECT   51   26   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₂₈O₆

Average Mass

1053.7770 Da

Monoisotopic Mass

1052.97109 Da

IUPAC Name

1,3-bis[(13E)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

Traditional Name

1,3-bis[(13E)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25+,29-26+,30-27+

InChI Key

XDSPGKDYYRNYJI-WUOFIQDXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CDCl₃, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
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	25.84	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	65	ChemAxon
Refractivity	327.46 m³·mol⁻¹	ChemAxon
Polarizability	144.77 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

11659820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5819661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tribrassidin (NP0333271)

MOL for NP0333271 (Tribrassidin)

3D MOL for NP0333271 (Tribrassidin)

3D SDF for NP0333271 (Tribrassidin)

3D-SDF for NP0333271 (Tribrassidin)

PDB for NP0333271 (Tribrassidin)

3D PDB for NP0333271 (Tribrassidin)

SMILES for NP0333271 (Tribrassidin)

INCHI for NP0333271 (Tribrassidin)

Structure for NP0333271 (Tribrassidin)

3D Structure for NP0333271 (Tribrassidin)