NP-MRD: Showing NP-Card for 22-oxononacosanoic acid (NP0312567)

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Record Information

Version

1.0

Created at

2022-09-11 09:27:25 UTC

Updated at

2022-09-11 09:27:25 UTC

NP-MRD ID

NP0312567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-oxononacosanoic acid

Description

Nonacosanoic acid, 22-oxo- belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 22-oxononacosanoic acid is found in Cryptocoryne spiralis. Nonacosanoic acid, 22-oxo- is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505562D          

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M  END

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M  END


  Mrv1533004201505562D          

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 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H56O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-27H2,1H3,(H,31,32)

> <INCHI_KEY>
MWZLKRIGGKHYEA-UHFFFAOYSA-N

> <FORMULA>
C29H56O3

> <MOLECULAR_WEIGHT>
452.764

> <EXACT_MASS>
452.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.880038430883424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-oxononacosanoic acid

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
10.856757697333336

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520196552287805

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909792

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
137.53800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-oxononacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₆O₃

Average Mass

452.7640 Da

Monoisotopic Mass

452.42295 Da

IUPAC Name

22-oxononacosanoic acid

Traditional Name

22-oxononacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C29H56O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-27H2,1H3,(H,31,32)

InChI Key

MWZLKRIGGKHYEA-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
Cryptocoryne spiralis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	9.55	ALOGPS
logP	10.86	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	137.54 m³·mol⁻¹	ChemAxon
Polarizability	61.88 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

71330298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-oxononacosanoic acid (NP0312567)

MOL for NP0312567 (22-oxononacosanoic acid)

3D MOL for NP0312567 (22-oxononacosanoic acid)

3D SDF for NP0312567 (22-oxononacosanoic acid)

3D-SDF for NP0312567 (22-oxononacosanoic acid)

PDB for NP0312567 (22-oxononacosanoic acid)

3D PDB for NP0312567 (22-oxononacosanoic acid)

SMILES for NP0312567 (22-oxononacosanoic acid)

INCHI for NP0312567 (22-oxononacosanoic acid)

Structure for NP0312567 (22-oxononacosanoic acid)

3D Structure for NP0312567 (22-oxononacosanoic acid)