NP-MRD: Showing NP-Card for (2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate (NP0154791)

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Record Information

Version

2.0

Created at

2022-09-02 11:45:19 UTC

Updated at

2022-09-02 11:45:19 UTC

NP-MRD ID

NP0154791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

Description

(2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. (2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate is found in Punica granatum. Based on a literature review very few articles have been published on (2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213452D          

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M  END

     RDKit          3D

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  Mrv1652309022213452D          

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M  END
> <DATABASE_ID>
NP0154791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC=CC(=O)OC[C@H](O)COCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3/t25-/m1/s1

> <INCHI_KEY>
HLPZZZJXJPXFIM-RUZDIDTESA-N

> <FORMULA>
C26H50O4

> <MOLECULAR_WEIGHT>
426.682

> <EXACT_MASS>
426.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.6807344235212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
8.456378647333334

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655356031610122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3869472717737326

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
127.57619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

> <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                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      35.199   8.002   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.865  10.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.199  11.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.199  12.622   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.865  13.392   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      36.533  13.392   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      36.533  14.932   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      37.866  15.702   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.866  17.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.200  18.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.200  19.552   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.534  17.242   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoic acid	Generator

Chemical Formula

C₂₆H₅₀O₄

Average Mass

426.6820 Da

Monoisotopic Mass

426.37091 Da

IUPAC Name

(2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

Traditional Name

(2R)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC=CC(=O)OC[C@H](O)COCCC(C)C

InChI Identifier

InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3/t25-/m1/s1

InChI Key

HLPZZZJXJPXFIM-RUZDIDTESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Punica granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,3-acylglycerols

Alternative Parents

Substituents

1-alkyl,3-acylglycerol
Glycerol ether
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	8.38	ALOGPS
logP	8.46	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	127.58 m³·mol⁻¹	ChemAxon
Polarizability	55.68 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

163029346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate (NP0154791)

MOL for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

3D MOL for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

3D SDF for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

3D-SDF for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

PDB for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

3D PDB for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

SMILES for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

INCHI for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

Structure for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)

3D Structure for NP0154791 ((2r)-2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate)