NP-MRD: Showing NP-Card for 3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione (NP0184836)

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Record Information

Version

1.0

Created at

2022-09-04 00:04:00 UTC

Updated at

2022-09-04 00:04:00 UTC

NP-MRD ID

NP0184836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione

Description

SCHEMBL12713519 belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on SCHEMBL12713519.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202042D          

 31 32  0  0  0  0            999 V2000
  -11.3198   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6053   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9294   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -2.0454    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 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  2  0  0  0  0
 19 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  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 31  1  0  0  0  0
M  END

     RDKit          3D

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   -5.5732    0.4642   -0.3460 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5029    1.5875    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3953   -1.6262    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514   -0.7859    1.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9444   -1.6269    2.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2487   -1.0576    2.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3986   -2.3606   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042202042D          

 31 32  0  0  0  0            999 V2000
  -11.3198   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0184836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)CCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3

> <INCHI_KEY>
AKDBMRUOZOXUBI-UHFFFAOYSA-N

> <FORMULA>
C23H41O7P

> <MOLECULAR_WEIGHT>
460.548

> <EXACT_MASS>
460.258990658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.780741689104445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1H,3H,6H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione

> <JCHEM_LOGP>
5.178607966666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.51627730533066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2607794847025482

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
121.11559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.130  -4.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.797  -3.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.463  -4.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.129  -3.933   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -17.129  -2.393   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -15.796  -4.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.462  -3.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.128  -4.703   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.795  -3.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.461  -4.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.127  -3.933   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.794  -4.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.460  -3.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.126  -4.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.792  -3.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.459  -4.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.125  -3.933   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.209  -4.703   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       1.542  -3.933   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       1.996  -5.405   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.495  -2.804   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.724  -1.281   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.058  -0.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.150   1.026   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.641   1.413   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.470   0.115   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.007   0.023   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.492  -1.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.945  -2.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.468  -2.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.078  -3.818   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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   21   31                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₁O₇P

Average Mass

460.5480 Da

Monoisotopic Mass

460.25899 Da

IUPAC Name

3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1H,3H,6H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione

Traditional Name

3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione

CAS Registry Number

Not Available

SMILES

CCCC(O)CCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(C)O1

InChI Identifier

InChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3

InChI Key

AKDBMRUOZOXUBI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Organic phosphoric acid derivative
Phosphoric acid ester
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.18	ChemAxon
pKa (Strongest Acidic)	18.52	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	121.12 m³·mol⁻¹	ChemAxon
Polarizability	51.78 Å³	ChemAxon
Number of Rings	2	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

8337192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10161684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione (NP0184836)

MOL for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

3D MOL for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

3D SDF for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

3D-SDF for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

PDB for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

3D PDB for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

SMILES for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

INCHI for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

Structure for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)

3D Structure for NP0184836 (3-[(13-hydroxyhexadecyl)oxy]-5-methyl-1h,8h,8ah-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione)