NP-MRD: Showing NP-Card for Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate) (NP0336316)

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Record Information

Version

2.0

Created at

2024-09-11 05:40:42 UTC

Updated at

2024-09-11 05:40:43 UTC

NP-MRD ID

NP0336316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308122D          

 63 62  0  0  0  0            999 V2000
  -13.1408    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262308122D          

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M  END
> <DATABASE_ID>
NP0336316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16+,21-18+,28-25+,29-26+,30-27+

> <INCHI_KEY>
VVEBTVMJPTZDHO-XUVHLPINNA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.421

> <EXACT_MASS>
880.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.43854750891367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
19.781951391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
274.47929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -24.529   3.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.149   1.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.861  -5.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.196   4.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.816   1.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.527  -5.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.862   3.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.816   3.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.194  -5.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.528   4.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.482   4.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.860  -5.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.195   3.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.482   5.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.526  -5.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.861   4.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.148   6.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.193  -5.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.527   3.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.148   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.859  -5.088   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.194   4.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.815   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.525  -5.858   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.194   5.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.481   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.192  -5.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.860   6.462   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.147   8.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.192  -3.548   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.814   8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.858  -2.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.858  -1.238   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.524  -0.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.524   1.072   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.191   1.842   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.191   3.382   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.857   4.152   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.857   5.692   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.524  10.312   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.478  10.312   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.191   6.462   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.191   8.002   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.144   8.002   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.523   6.462   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   55                                                       
CONECT   50   47   56                                                       
CONECT   51   48   57                                                       
CONECT   52   54   61                                                       
CONECT   53   54   62                                                       
CONECT   54   52   53   63                                                  
CONECT   55   49   58   61                                                  
CONECT   56   50   59   62                                                  
CONECT   57   51   60   63                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   52   55                                                       
CONECT   62   53   56                                                       
CONECT   63   54   57                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₁₀₀O₆

Average Mass

881.4210 Da

Monoisotopic Mass

880.75199 Da

IUPAC Name

1-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

1-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16+,21-18+,28-25+,29-26+,30-27+

InChI Key

VVEBTVMJPTZDHO-XUVHLPINNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	19.78	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	51	ChemAxon
Refractivity	274.48 m³·mol⁻¹	ChemAxon
Polarizability	114.44 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

Not Available

References

General References

Not Available

Showing NP-Card for Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate) (NP0336316)

MOL for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

3D MOL for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

3D SDF for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

3D-SDF for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

PDB for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

3D PDB for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

SMILES for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

INCHI for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

Structure for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))

3D Structure for NP0336316 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate))