NP-MRD: Showing NP-Card for codlemone (NP0288501)

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Record Information

Version

2.0

Created at

2022-09-09 18:13:36 UTC

Updated at

2022-09-09 18:13:36 UTC

NP-MRD ID

NP0288501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

codlemone

Description

8E,10e-dodecadien-1-ol, also known as codlemone, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 8E,10E-dodecadien-1-ol is considered to be a fatty alcohol lipid molecule. codlemone is found in Cydia pomonella. 8E,10e-dodecadien-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
    6.3354    1.9441   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    0.7808   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    0.9478    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -0.1271    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.0540    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.0120    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.6504   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.7404   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.4506   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.2122   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.2397    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.0652    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    1.2093   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.8645   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    2.0575    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    2.9017   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -0.1689   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    1.9266    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1032   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.0554    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -1.1455    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -1.9380    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.4462   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.2570    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.9637    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.6580   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -2.3072   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -1.3804   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -0.1464   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.7201   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -1.1142    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.2820    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.9112    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960    1.0784    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    0.3125   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END

  Mrv1572004221603582D          

 17 16  0  0  0  0            999 V2000
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])CCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

> <INCHI_KEY>
CSWBSLXBXRFNST-MQQKCMAXSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.307

> <EXACT_MASS>
182.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.615182266675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-dodeca-8,10-dien-1-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.6380279526666652

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821831572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594097308703

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.1761

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
codlemone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       5.596   9.391   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.929   6.311   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.930   7.081   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.263   4.001   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
8,10-Dodecadien-1-ol, (Z,e)-isomer	MeSH
trans-8,trans-10-Dodecadien-1-ol	MeSH
8,10-Dodecadien-1-ol, (cis)-(trans)-isomer	MeSH
Codlemone	MeSH
8,10-Dodecadien-1-ol	MeSH

Chemical Formula

C₁₂H₂₂O

Average Mass

182.3070 Da

Monoisotopic Mass

182.16707 Da

IUPAC Name

(8E,10E)-dodeca-8,10-dien-1-ol

Traditional Name

codlemone

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])CCCCCCCO

InChI Identifier

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

InChI Key

CSWBSLXBXRFNST-MQQKCMAXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cydia pomonella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000046 )

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	4.71	ALOGPS
logP	3.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.18 m³·mol⁻¹	ChemAxon
Polarizability	24.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1787910

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for codlemone (NP0288501)

MOL for NP0288501 (codlemone)

3D MOL for NP0288501 (codlemone)

3D SDF for NP0288501 (codlemone)

3D-SDF for NP0288501 (codlemone)

PDB for NP0288501 (codlemone)

3D PDB for NP0288501 (codlemone)

SMILES for NP0288501 (codlemone)

INCHI for NP0288501 (codlemone)

Structure for NP0288501 (codlemone)

3D Structure for NP0288501 (codlemone)