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Showing NP-Card for 4-Decenoic acid (NP0086507)

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Record Information
Version2.0
Created at2022-05-11 16:22:44 UTC
Updated at2022-05-11 16:22:44 UTC
NP-MRD IDNP0086507
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Decenoic acid
DescriptionCis-4-Decenoic acid, also known as 10:1 (N-6) or (Z)-4-decenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Cis-4-Decenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cis-4-Decenoic acid is a fruity tasting compound. Outside of the human body, cis-4-Decenoic acid has been detected, but not quantified in, alcoholic beverages. This could make cis-4-decenoic acid a potential biomarker for the consumption of these foods. 4-Decenoic acid is found in Lindera umbellata and Plumeria obtusa. 4-Decenoic acid was first documented in 2001 (PMID: 11486898). A decenoic acid having a cis- double bond at position 4.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086507 (4-Decenoic acid)


  Mrv1652303202016412D          

 12 11  0  0  0  0            999 V2000
10007.251510007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.077210007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.536510007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.790610007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.821910007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.506210007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.107110007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.221710007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.392410007.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.107110008.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.935110007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.650710007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0086507 (4-Decenoic acid)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3628    0.4920   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    0.3892   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.9045   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -1.1815    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.0679    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    0.0126   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.1731   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.4876    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.6411    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.4840    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -0.4796    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.4453    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    0.9469   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    1.1584   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -0.5049   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    1.2842   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    0.3711    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.8816   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.7020   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.1104    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.3615    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.8574    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.3461    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    0.2493   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0815   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.5691    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -1.4074   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.5781   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    1.6203    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.7289    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

3D SDF for NP0086507 (4-Decenoic acid)


  Mrv1652303202016412D          

 12 11  0  0  0  0            999 V2000
10007.251510007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.077210007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.536510007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.790610007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.821910007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.506210007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.107110007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.221710007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.392410007.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.107110008.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.935110007.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.650710007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-

> <INCHI_KEY>
XKZKQTCECFWKBN-SREVYHEPSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34317558689432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-dec-4-enoic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.227249130999999

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.881543944064295

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.5942

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-decenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0086507 (4-Decenoic acid)

Download
PDB for NP0086507 (4-Decenoic acid)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0    8680.2038680.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8681.7448680.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8678.8688681.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.0768681.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8677.5348680.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8684.4128680.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.2008681.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8685.7478681.254   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8674.8668680.486   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8676.2008682.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8687.0798680.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8688.4158681.254   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0086507 (4-Decenoic acid)
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SMILES for NP0086507 (4-Decenoic acid)
CCCCC\C=C/CCC(O)=O
Download
INCHI for NP0086507 (4-Decenoic acid)
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
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View in JSmol
Synonyms
ValueSource
(Z)-4-Decenoic acidChEBI
10:1 (N-6)ChEBI
4-Decenoic acidChEBI
C10:1 (N-6)ChEBI
cis-Decen-4-saeureChEBI
cis-Delta(4)-Decenoic acidChEBI
cis-Obtusilic acidChEBI
Dec-4C-enoic acidChEBI
Dec-4C-ensaeureChEBI
Z-4-Decenoic acidChEBI
(Z)-4-DecenoateGenerator
4-DecenoateGenerator
cis-delta(4)-DecenoateGenerator
cis-Δ(4)-decenoateGenerator
cis-Δ(4)-decenoic acidGenerator
cis-ObtusilateGenerator
Dec-4C-enoateGenerator
Z-4-DecenoateGenerator
cis-4-DecenoateGenerator
(4Z)-4-Decenoic acidHMDB
4-cis-Decenoic acidHMDB
FA(10:1(4Z))HMDB
FA(10:1n6)HMDB
Obtusilic acidHMDB
Dec-4-enoic acidHMDB
(Z)-Isomer OF 4-decenoic acidHMDB
cis-4-Decenoic acidHMDB
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Name(4Z)-dec-4-enoic acid
Traditional Name4-decenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CCC(O)=O
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
InChI KeyXKZKQTCECFWKBN-SREVYHEPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Lindera umbellataLOTUS Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Plumeria obtusaLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.74ALOGPS
logP3.23ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.59 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0004980  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002991  
KNApSAcK IDNot Available
Chemspider ID4471776  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7233  
PubChem Compound5312351  
PDB IDNot Available
ChEBI ID32380  
Good Scents IDNot Available
References
General References
  1. Onkenhout W, Venizelos V, Scholte HR, De Klerk JB, Poorthuis BJ: Intermediates of unsaturated fatty acid oxidation are incorporated in triglycerides but not in phospholipids in tissues from patients with mitochondrial beta-oxidation defects. J Inherit Metab Dis. 2001 Jun;24(3):337-44. doi: 10.1023/a:1010592232317. [PubMed:11486898  ]