Showing NP-Card for 3-Methyl-5-pentyl-2-furanundecanoic acid (NP0338133)

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Record Information
Version2.0
Created at2024-09-11 13:58:42 UTC
Updated at2024-09-11 13:58:43 UTC
NP-MRD IDNP0338133
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-5-pentyl-2-furanundecanoic acid
Description3-Methyl-5-pentyl-2-furanundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 3-Methyl-5-pentyl-2-furanundecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-Methyl-5-pentyl-2-furanundecanoic acid has been detected, but not quantified in, fishes. This could make 3-methyl-5-pentyl-2-furanundecanoic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)

  Mrv0541 05061305392D          

 24 24  0  0  0  0            999 V2000
   19.6821    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
Download

3D MOL for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)

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3D SDF for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
  Mrv0541 05061305392D          

 24 24  0  0  0  0            999 V2000
   19.6821    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)

> <INCHI_KEY>
QDTBMEGPXZUECM-UHFFFAOYSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.5087

> <EXACT_MASS>
336.266445018

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.42910043177778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
7.085662376666665

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019754746469

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6878634777915407

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
99.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
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PDB for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
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      36.740   0.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.857   8.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.113   1.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.582   1.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.462   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.128   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.795   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.794   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.129   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.461   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.956   3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.463   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.127   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.424   3.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.797   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.793   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.568   6.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.537   7.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.798   4.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.130   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.460   7.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.126   6.668   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.460   8.978   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.291   5.137   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    4                                                       
CONECT    4    3   11                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    4   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   19                                                       
CONECT   15   12   20                                                       
CONECT   16   13   21                                                       
CONECT   17   18   19                                                       
CONECT   18    2   17   20                                                  
CONECT   19   14   17   24                                                  
CONECT   20   15   18   24                                                  
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

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3D PDB for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
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SMILES for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
CCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1
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INCHI for NP0338133 (3-Methyl-5-pentyl-2-furanundecanoic acid)
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
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View in JSmol
Synonyms
ValueSource
3-Methyl-5-pentyl-2-furanundecanoateGenerator
F5 acidHMDB
F5 Furan fatty acidHMDB
MonoMe(11,5)HMDB
11-(3-Methyl-5-pentylfuran-2-yl)-undecanoateGenerator
Chemical FormulaC21H36O3
Average Mass336.5087 Da
Monoisotopic Mass336.26645 Da
IUPAC Name11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid
Traditional Name11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1
InChI Identifier
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
InChI KeyQDTBMEGPXZUECM-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Furanoid fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP6.89ALOGPS
logP7.09ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity99.84 m³·mol⁻¹ChemAxon
Polarizability43.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031005  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002994  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11056824  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available