Np mrd loader

Showing NP-Card for 3-Methyl-2,4-nonanedione (NP0338217)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:24:17 UTC
Updated at2024-09-11 14:24:17 UTC
NP-MRD IDNP0338217
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-2,4-nonanedione
Description 3-Methyl-2,4-nonanedione was first documented in 2021 (PMID: 33829784). Based on a literature review a small amount of articles have been published on 3-Methyl-2,4-nonanedione (PMID: 38194670) (PMID: 39154457) (PMID: 38016933) (PMID: 36520545).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338217 (3-Methyl-2,4-nonanedione)


  Mrv2104 05262316562D          

 12 11  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for NP0338217 (3-Methyl-2,4-nonanedione)

Download
3D SDF for NP0338217 (3-Methyl-2,4-nonanedione)

  Mrv2104 05262316562D          

 12 11  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3

> <INCHI_KEY>
BGVBGAIWXAXBLP-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97044197691278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylnonane-2,4-dione

> <JCHEM_LOGP>
2.9053618973333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.767791104478238

> <JCHEM_PKA_STRONGEST_BASIC>
-7.215165558886181

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
49.09440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2,4-nonanedione

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338217 (3-Methyl-2,4-nonanedione)
Download
PDB for NP0338217 (3-Methyl-2,4-nonanedione)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.048   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0338217 (3-Methyl-2,4-nonanedione)
Download
SMILES for NP0338217 (3-Methyl-2,4-nonanedione)
CCCCCC(=O)C(C)C(C)=O
Download
INCHI for NP0338217 (3-Methyl-2,4-nonanedione)
InChI=1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name3-methylnonane-2,4-dione
Traditional Name3-methyl-2,4-nonanedione
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)C(C)C(C)=O
InChI Identifier
InChI=1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChI KeyBGVBGAIWXAXBLP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.91ChemAxon
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.09 m³·mol⁻¹ChemAxon
Polarizability19.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Thibaud F, Peterson A, Urruty L, Mathurin JC, Darriet P, Pons A: Sensorial Impact and Distribution of 3-Methyl-2,4-nonanedione in Cognacs and Spirits. J Agric Food Chem. 2021 Apr 21;69(15):4509-4517. doi: 10.1021/acs.jafc.1c00643.  Epub 2021 Apr 8. [PubMed:33829784  ] 
  2. Wang L, Gao Y, Wu L, Chen S, Xu Y: Characterization of Key Aging Aroma Compounds in Aged Jiangxiangxing Baijiu and Their Formation Influencing Factors during the Storge Process. J Agric Food Chem. 2024 Jan 24;72(3):1695-1707. doi: 10.1021/acs.jafc.3c06929.  Epub 2024 Jan 9. [PubMed:38194670  ] 
  3. Zheng Y, Oellig C, Zhang Y, Liu Y, Chen Y, Zhang Y: Characterization of the key odorants in goji wines in three levels of sweetness by applications of sensomics approach. Food Chem. 2024 Dec 15;461:140803. doi: 10.1016/j.foodchem.2024.140803. Epub 2024  Aug 8. [PubMed:39154457  ] 
  4. Watanabe S, Omagari A, Yamada R, Matsumoto A, Kimura Y, Makita N, Hiyama E, Okamoto Y, Okabe R, Sano T, Sato T, Suzuki M, Saito S, Anai T: Mutations in the genes responsible for the synthesis of furan fatty acids resolve the light-induced off-odor in soybean oil. Plant J. 2024 Feb;117(4):1239-1249. doi: 10.1111/tpj.16560. Epub 2023 Nov 28. [PubMed:38016933  ] 
  5. Pons A, Lavigne V, Suhas E, Thibon C, Redon P, Loisel C, Darriet P: Impact of the Closure Oxygen Transfer Rate on Volatile Compound Composition and Oxidation Aroma Intensity of Merlot and Cabernet Sauvignon Blend: A 10 Year Study. J Agric Food Chem. 2022 Dec 28;70(51):16358-16368. doi: 10.1021/acs.jafc.2c07475.  Epub 2022 Dec 15. [PubMed:36520545  ]