NP-MRD: Showing NP-Card for 1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate (NP0150965)

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Record Information

Version

2.0

Created at

2022-09-02 07:12:25 UTC

Updated at

2022-09-02 07:12:25 UTC

NP-MRD ID

NP0150965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate

Description

1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate is found in Paulownia tomentosa. 1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505112D          

 35 34  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241505112D          

 35 34  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6151    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   10.3342    0.0000 C   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
 12 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  2  0  0  0  0
 21 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)CCCCCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-13-16-24(31)17-14-12-15-18-25(34-23(3)30)19-27(32)35-26(20-28)21-33-22(2)29/h24-26,28,31H,4-21H2,1-3H3

> <INCHI_KEY>
FFWQYPHFHGDBSV-UHFFFAOYSA-N

> <FORMULA>
C27H50O8

> <MOLECULAR_WEIGHT>
502.689

> <EXACT_MASS>
502.35056857

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.216940034888694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.125035766333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.484172991209075

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577782250570237

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274820425514993

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
133.99949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      37.413  16.980   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      48.083  16.980   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      49.416  14.670   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.750  16.980   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      52.084  17.750   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      53.417  15.440   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      56.085  15.440   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      54.751  13.130   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      45.415  16.980   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      44.082  17.750   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      42.748  16.980   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      44.082  19.290   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoic acid	Generator

Chemical Formula

C₂₇H₅₀O₈

Average Mass

502.6890 Da

Monoisotopic Mass

502.35057 Da

IUPAC Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate

Traditional Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)CCCCCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-13-16-24(31)17-14-12-15-18-25(34-23(3)30)19-27(32)35-26(20-28)21-33-22(2)29/h24-26,28,31H,4-21H2,1-3H3

InChI Key

FFWQYPHFHGDBSV-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
Paulownia tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty alcohol
Tricarboxylic acid or derivatives
Fatty acid ester
Glycerolipid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.4	ALOGPS
logP	5.13	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134 m³·mol⁻¹	ChemAxon
Polarizability	60.22 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate (NP0150965)

MOL for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

3D MOL for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

3D SDF for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

3D-SDF for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

PDB for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

3D PDB for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

SMILES for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

INCHI for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

Structure for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)

3D Structure for NP0150965 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-9-hydroxyicosanoate)