NP-MRD: Showing NP-Card for (2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate (NP0301550)

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Record Information

Version

2.0

Created at

2022-09-10 14:35:48 UTC

Updated at

2022-09-10 14:35:48 UTC

NP-MRD ID

NP0301550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate

Description

(2R)-2,3-dihydroxypropyl 24-hydroxytetracosanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate is found in Cinnamomum camphora and Magnolia grandiflora. Based on a literature review very few articles have been published on (2R)-2,3-dihydroxypropyl 24-hydroxytetracosanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216352D          

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M  END

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M  END


  Mrv1652309102216352D          

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 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O5/c28-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-27(31)32-25-26(30)24-29/h26,28-30H,1-25H2/t26-/m1/s1

> <INCHI_KEY>
SIFBPUMCNGQJGE-AREMUKBSSA-N

> <FORMULA>
C27H54O5

> <MOLECULAR_WEIGHT>
458.724

> <EXACT_MASS>
458.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.61657437598413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl 24-hydroxytetracosanoate

> <JCHEM_LOGP>
7.201910583000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922555061164426

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
132.8442

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl 24-hydroxytetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      59.371  15.798   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.363  17.338   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      60.705  18.108   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      63.372  19.648   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      66.039  18.108   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2,3-Dihydroxypropyl 24-hydroxytetracosanoic acid	Generator

Chemical Formula

C₂₇H₅₄O₅

Average Mass

458.7240 Da

Monoisotopic Mass

458.39712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO

InChI Identifier

InChI=1S/C27H54O5/c28-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-27(31)32-25-26(30)24-29/h26,28-30H,1-25H2/t26-/m1/s1

InChI Key

SIFBPUMCNGQJGE-AREMUKBSSA-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
Cinnamomum camphora	LOTUS Database	35616633
Magnolia grandiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
1-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Fatty acid ester
Glycerolipid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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

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

162960853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate (NP0301550)

MOL for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

3D MOL for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

3D SDF for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

3D-SDF for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

PDB for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

3D PDB for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

SMILES for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

INCHI for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

Structure for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)

3D Structure for NP0301550 ((2r)-2,3-dihydroxypropyl 24-hydroxytetracosanoate)