Showing NP-Card for 4,6-Decadiyn-1-ol isovalerate (NP0335850)

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Record Information
Version2.0
Created at2024-09-11 03:32:24 UTC
Updated at2024-09-11 03:32:24 UTC
NP-MRD IDNP0335850
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-Decadiyn-1-ol isovalerate
Description4,6-Decadiyn-1-ol isovalerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 4,6-Decadiyn-1-ol isovalerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 4,6-Decadiyn-1-ol isovalerate has been detected, but not quantified in, fats and oils and herbs and spices. This could make 4,6-decadiyn-1-ol isovalerate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335850 (4,6-Decadiyn-1-ol isovalerate)

  Mrv0541 05061310442D          

 17 16  0  0  0  0            999 V2000
   -6.6513    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0335850 (4,6-Decadiyn-1-ol isovalerate)

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3D SDF for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
  Mrv0541 05061310442D          

 17 16  0  0  0  0            999 V2000
   -6.6513    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC#CC#CCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3

> <INCHI_KEY>
NVMLEKVHEUTCIU-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.288568697550403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
deca-4,6-diyn-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.5153962839999995

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035642682206957

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.3917

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deca-4,6-diyn-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
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PDB for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.416   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.082   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.748   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.747  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    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   17                                                       
CONECT   13   14   15                                                       
CONECT   14    2    3   13                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
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SMILES for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
CCCC#CC#CCCCOC(=O)CC(C)C
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INCHI for NP0335850 (4,6-Decadiyn-1-ol isovalerate)
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3
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Synonyms
ValueSource
4,6-Decadiyn-1-ol isovaleric acidGenerator
Chemical FormulaC15H22O2
Average Mass234.3340 Da
Monoisotopic Mass234.16198 Da
IUPAC Namedeca-4,6-diyn-1-yl 3-methylbutanoate
Traditional Namedeca-4,6-diyn-1-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCCC#CC#CCCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3
InChI KeyNVMLEKVHEUTCIU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP4.69ALOGPS
logP4.52ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity71.39 m³·mol⁻¹ChemAxon
Polarizability29.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038914  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018378  
KNApSAcK IDNot Available
Chemspider ID460832  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528753  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References