Showing NP-Card for 2,4,7-Decatrienoic acid (NP0337353)

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Record Information
Version2.0
Created at2024-09-11 10:27:50 UTC
Updated at2024-09-11 10:27:50 UTC
NP-MRD IDNP0337353
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4,7-Decatrienoic acid
Description2,4,7-Decatrienoic acid 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. 2,4,7-Decatrienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2,4,7-Decatrienoic acid is a mild and fatty tasting compound. Outside of the human body,. 2,4,7-Decatrienoic acid is used as a food additive ("EAFUS: Everything Added to Food in the United States. ").
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337353 (2,4,7-Decatrienoic acid)

  Mrv0541 02241217102D          

 12 11  0  0  0  0            999 V2000
   -3.5744   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0337353 (2,4,7-Decatrienoic acid)

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3D SDF for NP0337353 (2,4,7-Decatrienoic acid)
  Mrv0541 02241217102D          

 12 11  0  0  0  0            999 V2000
   -3.5744   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+

> <INCHI_KEY>
VNIDZLOWFDROIW-SIRUGEDZSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.180812368631088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.863150964

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8788708586476455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
52.804100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337353 (2,4,7-Decatrienoic acid)
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PDB for NP0337353 (2,4,7-Decatrienoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.672  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.338  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.003  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.669  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.669  -0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.003  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.338  -0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.338   1.157   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.672  -1.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0337353 (2,4,7-Decatrienoic acid)
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SMILES for NP0337353 (2,4,7-Decatrienoic acid)
CC\C=C\C\C=C\C=C\C(O)=O
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INCHI for NP0337353 (2,4,7-Decatrienoic acid)
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+
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Synonyms
ValueSource
2,4,7-DecatrienoateGenerator
2,4,7-Decatrienoic acid, ethyl esterHMDB
Ethyl 2,4,7-decatrienoateHMDB
Chemical FormulaC10H14O2
Average Mass166.2170 Da
Monoisotopic Mass166.09938 Da
IUPAC Name(2E,4E,7E)-deca-2,4,7-trienoic acid
Traditional Name(2E,4E,7E)-deca-2,4,7-trienoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C\C\C=C\C=C\C(O)=O
InChI Identifier
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+
InChI KeyVNIDZLOWFDROIW-SIRUGEDZSA-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 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 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
logP3.3ALOGPS
logP2.86ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.8 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035235  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013892  
KNApSAcK IDNot Available
Chemspider ID13953349  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18916326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References