NP-MRD: Showing NP-Card for 1-Octacosanoyl glyceride (NP0138920)

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Record Information

Version

2.0

Created at

2022-06-29 19:23:16 UTC

Updated at

2022-06-29 19:23:17 UTC

NP-MRD ID

NP0138920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Octacosanoyl glyceride

Description

2,3-Dihydroxypropyl octacosanoate belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. 1-Octacosanoyl glyceride is found in Caragana sinica and Plumeria rubra. 2,3-Dihydroxypropyl octacosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520572D          

 35 34  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171520572D          

 35 34  0  0  0  0            999 V2000
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   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31(34)35-29-30(33)28-32/h30,32-33H,2-29H2,1H3

> <INCHI_KEY>
BQMPZRKQANYIQU-UHFFFAOYSA-N

> <FORMULA>
C31H62O4

> <MOLECULAR_WEIGHT>
498.833

> <EXACT_MASS>
498.464810476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12639330357982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl octacosanoate

> <ALOGPS_LOGP>
9.75

> <JCHEM_LOGP>
10.416863859666666

> <ALOGPS_LOGS>
-7.18

> <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>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
149.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl octacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      69.326  18.465   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      70.659  20.775   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      73.327  22.315   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      75.994  20.775   0.000  0.00  0.00           O+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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxypropyl octacosanoic acid	Generator

Chemical Formula

C₃₁H₆₂O₄

Average Mass

498.8330 Da

Monoisotopic Mass

498.46481 Da

IUPAC Name

2,3-dihydroxypropyl octacosanoate

Traditional Name

2,3-dihydroxypropyl octacosanoate

CAS Registry Number

71035-02-4

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31(34)35-29-30(33)28-32/h30,32-33H,2-29H2,1H3

InChI Key

BQMPZRKQANYIQU-UHFFFAOYSA-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
Caragana sinica	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
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	9.75	ALOGPS
logP	10.42	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	149.32 m³·mol⁻¹	ChemAxon
Polarizability	68.13 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

317842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Octacosanoyl glyceride (NP0138920)

MOL for NP0138920 (1-Octacosanoyl glyceride)

3D MOL for NP0138920 (1-Octacosanoyl glyceride)

3D SDF for NP0138920 (1-Octacosanoyl glyceride)

3D-SDF for NP0138920 (1-Octacosanoyl glyceride)

PDB for NP0138920 (1-Octacosanoyl glyceride)

3D PDB for NP0138920 (1-Octacosanoyl glyceride)

SMILES for NP0138920 (1-Octacosanoyl glyceride)

INCHI for NP0138920 (1-Octacosanoyl glyceride)

Structure for NP0138920 (1-Octacosanoyl glyceride)

3D Structure for NP0138920 (1-Octacosanoyl glyceride)