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Showing NP-Card for Methyl sorbate (NP0338088)

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Record Information
Version2.0
Created at2024-09-11 13:46:59 UTC
Updated at2024-09-11 13:46:59 UTC
NP-MRD IDNP0338088
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl sorbate
DescriptionMethyl sorbate, also known as fema 3714, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl sorbate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl sorbate is a fruity, licorice, and pungent tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338088 (Methyl sorbate)


  Mrv0541 05061304492D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0338088 (Methyl sorbate)

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3D SDF for NP0338088 (Methyl sorbate)

  Mrv0541 05061304492D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338088

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

> <INCHI_KEY>
KWKVAGQCDSHWFK-VNKDHWASSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.075887927266454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.8260253499999997

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7984188384783275

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.052600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338088 (Methyl sorbate)
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PDB for NP0338088 (Methyl sorbate)
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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0338088 (Methyl sorbate)
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SMILES for NP0338088 (Methyl sorbate)
COC(=O)\C=C\C=C\C
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INCHI for NP0338088 (Methyl sorbate)
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
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Synonyms
ValueSource
Methyl sorbic acidGenerator
(e,e)-2,4-Hexadienoic acid methyl esterHMDB
(e,e)-Methyl 2,4-hexadienoateHMDB
(e,e)-Methyl sorbateHMDB
2,4-Hexadienoic acid, methyl esterHMDB
2,4-Hexadienoic acid, methyl ester (9ci)HMDB
2-trans,4-trans-Methyl sorbateHMDB
2-trans-4-trans-Methyl sorbateHMDB
FEMA 3714HMDB
Methyl (2E,4E)-2,4-hexadienoateHMDB
Methyl (2E,4E)-hexadienoateHMDB
Methyl (e,e)-2,4-hexadienoateHMDB
Methyl (e,e)-hexa-2,4-dienoateHMDB
Methyl (e,e)-sorbateHMDB
Methyl 2,4-hexadienoateHMDB
Methyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-sorbic acidHMDB
Methyl hexa-2,4-dienoateHMDB
Methyl trans,trans-sorbateHMDB
Sorbic acid, methyl esterHMDB
Chemical FormulaC7H10O2
Average Mass126.1531 Da
Monoisotopic Mass126.06808 Da
IUPAC Namemethyl (2E,4E)-hexa-2,4-dienoate
Traditional Namemethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChI KeyKWKVAGQCDSHWFK-VNKDHWASSA-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 acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl 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
logP1.89ALOGPS
logP1.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.05 m³·mol⁻¹ChemAxon
Polarizability14.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029582  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000739  
KNApSAcK IDNot Available
Chemspider ID4481192  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5323650  
PDB IDNot Available
ChEBI ID515741  
Good Scents IDNot Available
References
General References