NP-MRD: Showing NP-Card for 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one (NP0337180)

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Record Information

Version

2.0

Created at

2024-09-11 09:41:05 UTC

Updated at

2024-09-11 09:41:05 UTC

NP-MRD ID

NP0337180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one

Description

6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one is a creamy, floral, and fruity tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216342D          

 19 18  0  0  0  0            999 V2000
    1.0723    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337180

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+

> <INCHI_KEY>
LTUMRKDLVGQMJU-HSVQFRAPSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.4302

> <EXACT_MASS>
262.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83883335736789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.341389815333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2778271430393975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
87.62849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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       2.002   2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.616   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   2.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.002   4.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.387   2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.387   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.002  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.387  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.616  -4.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.002  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.616  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002   0.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.387   0.154   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.233  -4.619   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18                                                  
CONECT   18   17                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O

Average Mass

262.4302 Da

Monoisotopic Mass

262.22967 Da

IUPAC Name

(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Traditional Name

(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O

InChI Identifier

InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+

InChI Key

LTUMRKDLVGQMJU-HSVQFRAPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.2	ALOGPS
logP	5.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.63 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034495

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012988

KNApSAcK ID

C00022163

Chemspider ID

1361471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1711944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one (NP0337180)

MOL for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D MOL for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D SDF for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D-SDF for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

PDB for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D PDB for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

SMILES for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

INCHI for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

Structure for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D Structure for NP0337180 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)