NP-MRD: Showing NP-Card for 9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid (NP0341838)

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Record Information

Version

2.0

Created at

2024-09-25 01:45:16 UTC

Updated at

2024-09-27 05:24:25 UTC

NP-MRD ID

NP0341838

Natural Product DOI

https://doi.org/10.57994/3324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid

Description

Based on a literature review very few articles have been published on 9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06092304172D          

 21 21  0  0  0  0            999 V2000
    0.4549   -0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  5 10  1  0  0  0  0
  2 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
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1C=CC(=O)C1CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-3-10-15-13-14-17(19)16(15)11-8-6-4-5-7-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)

> <INCHI_KEY>
NJVYALNLZGWTOE-UHFFFAOYNA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01935208183417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2-butyl-5-oxocyclopent-3-en-1-yl)nonanoic acid

> <JCHEM_LOGP>
5.441468014000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.895818213594975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655286112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925348504610115

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
86.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-butyl-5-oxocyclopent-3-en-1-yl)nonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-23         0                                  
HETATM    1  O   UNK     0       0.849  -0.593   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.560   4.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.239   5.608   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.384   6.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.064   8.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.246   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.579   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.913   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.579  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5    2   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                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
9-((1R,2S)-2-Butyl-5-oxocyclopent-3-en-1-yl) nonanoate	Generator

Chemical Formula

C₁₈H₃₀O₃

Average Mass

294.4350 Da

Monoisotopic Mass

294.21949 Da

IUPAC Name

9-(2-butyl-5-oxocyclopent-3-en-1-yl)nonanoic acid

Traditional Name

9-(2-butyl-5-oxocyclopent-3-en-1-yl)nonanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC1C=CC(=O)C1CCCCCCCCC(O)=O

InChI Identifier

InChI=1/C18H30O3/c1-2-3-10-15-13-14-17(19)16(15)11-8-6-4-5-7-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)

InChI Key

NJVYALNLZGWTOE-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	137826931@qq.com	Shandong Traditional Chinese Medicine University	Yongqing Zhang	2024-09-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	137826931@qq.com	Shandong Traditional Chinese Medicine University	Yongqing Zhang	2024-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	137826931@qq.com	Shandong Traditional Chinese Medicine University	Yongqing Zhang	2024-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	137826931@qq.com	Shandong Traditional Chinese Medicine University	Yongqing Zhang	2024-09-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sinense		Not Available

Chemical Taxonomy

Classification

Not classified

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	5.44	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.9	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	12	ChemAxon
Refractivity	86.14 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Qi SZ, Qin GF, Miao S, Lv WY, Ren SQ, Gong KK, Zhang YQ, Du J: Chemical Constituents from the Whole Plants of Limonium sinense and Their in vitro Anti-inflammatory Activity. Chem Biodivers. 2024 Sep 6:e202401514. doi: 10.1002/cbdv.202401514. [PubMed:39242337 ]

Showing NP-Card for 9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid (NP0341838)

MOL for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

3D MOL for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

3D SDF for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

3D-SDF for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

PDB for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

3D PDB for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

SMILES for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

INCHI for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

Structure for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)

3D Structure for NP0341838 (9-((1R,2S)-2-butyl-5-oxocyclopent-3-en-1-yl) nonanoic acid)