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Showing NP-Card for methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate (NP0183748)

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Record Information
Version1.0
Created at2022-09-03 22:42:32 UTC
Updated at2022-09-03 22:42:33 UTC
NP-MRD IDNP0183748
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
DescriptionMethyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate is found in Plakortis simplex. Based on a literature review very few articles have been published on methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)


  Mrv1652309042200422D          

 24 23  0  0  0  0            999 V2000
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)

Download
3D SDF for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)

  Mrv1652309042200422D          

 24 23  0  0  0  0            999 V2000
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC)CC(=O)C=C(C)CC(CC)C(O)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3

> <INCHI_KEY>
SZCLBXFHUKXOSA-UHFFFAOYSA-N

> <FORMULA>
C20H36O4

> <MOLECULAR_WEIGHT>
340.504

> <EXACT_MASS>
340.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22693616712335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate

> <JCHEM_LOGP>
4.885624725333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.675013592812107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9409490545039843

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
98.40509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)
Download
PDB for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.717   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.383   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.049   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.382   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048   0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.715   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286   0.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

Download
3D PDB for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)
Download
SMILES for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)
CCCCC(CC)CC(=O)C=C(C)CC(CC)C(O)CC(=O)OC
Download
INCHI for NP0183748 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate)
InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3
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View in JSmol
Synonyms
ValueSource
Methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoic acidGenerator
Chemical FormulaC20H36O4
Average Mass340.5040 Da
Monoisotopic Mass340.26136 Da
IUPAC Namemethyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
Traditional Namemethyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
CAS Registry NumberNot Available
SMILES
CCCCC(CC)CC(=O)C=C(C)CC(CC)C(O)CC(=O)OC
InChI Identifier
InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3
InChI KeySZCLBXFHUKXOSA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Plakortis simplexLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Fatty alcohol
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acid ester
    • 

  • Fatty acid methyl ester
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • 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
logP4.89ChemAxon
pKa (Strongest Acidic)14.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity98.41 m³·mol⁻¹ChemAxon
Polarizability40.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73006894  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]