NP-MRD: Showing NP-Card for 1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate (NP0157976)

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Record Information

Version

2.0

Created at

2022-09-02 15:29:14 UTC

Updated at

2022-09-02 15:29:14 UTC

NP-MRD ID

NP0157976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate

Description

1,3-Bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate 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. 1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate is found in Sciadopitys verticillata. Based on a literature review very few articles have been published on 1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022217292D          

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M  END


  Mrv1652309022217292D          

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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCC=CCCCC(=O)OCC(COC(=O)CCCC=CCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,43-48,60H,4-15,22-24,31-42,49-59H2,1-3H3

> <INCHI_KEY>
ZKPIOPPWKQRDSJ-UHFFFAOYSA-N

> <FORMULA>
C63H104O6

> <MOLECULAR_WEIGHT>
957.519

> <EXACT_MASS>
956.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
123.7490373131255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
21.001676754333335

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565985623548708

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
306.5516999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
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HETATM   46  C   UNK     0      34.168  -9.554   0.000  0.00  0.00           C+0
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HETATM   56  C   UNK     0       3.508 -24.213   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.268 -25.734   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.831 -26.287   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.591 -27.809   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.154 -28.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.085 -29.883   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.523 -30.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.762 -31.957   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.564 -32.926   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.804 -34.447   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.394 -35.415   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.154 -36.936   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.352 -37.904   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.112 -39.425   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   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                                                            
CONECT   48   24   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   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                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoic acid	Generator

Chemical Formula

C₆₃H₁₀₄O₆

Average Mass

957.5190 Da

Monoisotopic Mass

956.78329 Da

IUPAC Name

1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate

Traditional Name

1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCC=CCCCC(=O)OCC(COC(=O)CCCC=CCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,43-48,60H,4-15,22-24,31-42,49-59H2,1-3H3

InChI Key

ZKPIOPPWKQRDSJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sciadopitys verticillata	LOTUS Database	35616633

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	10.51	ALOGPS
logP	21	ChemAxon
logS	-8.3	ALOGPS
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	53	ChemAxon
Refractivity	306.55 m³·mol⁻¹	ChemAxon
Polarizability	123.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85334051

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate (NP0157976)

MOL for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

3D MOL for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

3D SDF for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

3D-SDF for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

PDB for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

3D PDB for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

SMILES for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

INCHI for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

Structure for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)

3D Structure for NP0157976 (1,3-bis(icosa-5,11,14-trienoyloxy)propan-2-yl icosa-5,11,14-trienoate)