NP-MRD: Showing NP-Card for 1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate (NP0329976)

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Record Information

Version

2.0

Created at

2022-09-12 14:53:30 UTC

Updated at

2022-09-12 14:53:30 UTC

NP-MRD ID

NP0329976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate

Description

1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate is found in Paulownia tomentosa. 1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515542D          

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M  END

     RDKit          3D

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  Mrv1533004251515542D          

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 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)CCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-22(29)15-16-23(32-21(3)28)17-25(30)33-24(18-26)19-31-20(2)27/h22-24,26,29H,4-19H2,1-3H3

> <INCHI_KEY>
FOIYITYVDXXNQM-UHFFFAOYSA-N

> <FORMULA>
C25H46O8

> <MOLECULAR_WEIGHT>
474.635

> <EXACT_MASS>
474.319268441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.377293954734796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.235898436333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.33996187313032

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.495334964809476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861631194845703

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
124.79749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      43.105  15.647   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      44.439  13.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.773  15.647   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      47.106  16.417   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      48.440  14.107   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.104  16.417   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.770  15.647   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.104  17.957   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-(Acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoic acid	Generator

Chemical Formula

C₂₅H₄₆O₈

Average Mass

474.6350 Da

Monoisotopic Mass

474.31927 Da

IUPAC Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate

Traditional Name

1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)CCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-22(29)15-16-23(32-21(3)28)17-25(30)33-24(18-26)19-31-20(2)27/h22-24,26,29H,4-19H2,1-3H3

InChI Key

FOIYITYVDXXNQM-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Tricarboxylic acid or derivatives
Glycerolipid
Fatty acid ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen 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	4.68	ALOGPS
logP	4.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-2.7	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	24	ChemAxon
Refractivity	124.8 m³·mol⁻¹	ChemAxon
Polarizability	56.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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)-6-hydroxyoctadecanoate (NP0329976)

MOL for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

3D MOL for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

3D SDF for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

3D-SDF for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

PDB for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

3D PDB for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

SMILES for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

INCHI for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

Structure for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)

3D Structure for NP0329976 (1-(acetyloxy)-3-hydroxypropan-2-yl 3-(acetyloxy)-6-hydroxyoctadecanoate)