NP-MRD: Showing NP-Card for (9z,11e)-tetradeca-9,11-dienal (NP0283753)

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Record Information

Version

2.0

Created at

2022-09-09 11:09:10 UTC

Updated at

2022-09-09 11:09:11 UTC

NP-MRD ID

NP0283753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z,11e)-tetradeca-9,11-dienal

Description

9Z,11e-tetradecadienal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, 9Z,11E-tetradecadienal is considered to be a fatty aldehyde. (9z,11e)-tetradeca-9,11-dienal is found in Ectomyelois ceratoniae. Based on a literature review very few articles have been published on 9z,11e-tetradecadienal.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.0187   -0.5947    2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    0.0260    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -0.7187    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.0858   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.7838   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.2918   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    1.0992   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    1.1537   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.5323   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6124   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.1026   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    0.0027    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -0.7030    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -0.1243    2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.6565    3.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -0.2209    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -1.6985    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.3293    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435   -0.0144    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    1.0800    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -1.7328    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    0.9394    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.8500   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.9388   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6714   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.5937   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    2.1806   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.4864   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    0.9894   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -0.5281   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.6790   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1433   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.1616   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.3867    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.4815   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    1.0683    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -0.8095    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -1.7515    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.7093    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 13 14  1  0
 14 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
M  END


  Mrv1652309092213092D          

 15 14  0  0  0  0            999 V2000
    0.1401    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    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
  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  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
 10 11  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C=C/CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,14H,2,7-13H2,1H3/b4-3+,6-5-

> <INCHI_KEY>
MDQSKCQQGXJOMN-ICWBMWKASA-N

> <FORMULA>
C14H24O

> <MOLECULAR_WEIGHT>
208.345

> <EXACT_MASS>
208.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.066144285809756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E)-tetradeca-9,11-dienal

> <JCHEM_LOGP>
4.484985882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785511835342543

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599953159

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.18939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,11E)-tetradeca-9,11-dienal

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.262   9.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595   8.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595   7.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.266   4.771   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₄O

Average Mass

208.3450 Da

Monoisotopic Mass

208.18272 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C\C=C/CCCCCCCC=O

InChI Identifier

InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,14H,2,7-13H2,1H3/b4-3+,6-5-

InChI Key

MDQSKCQQGXJOMN-ICWBMWKASA-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
Ectomyelois ceratoniae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000183 )

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

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

8926215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10750891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9z,11e)-tetradeca-9,11-dienal (NP0283753)

MOL for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

3D MOL for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

3D SDF for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

3D-SDF for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

PDB for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

3D PDB for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

SMILES for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

INCHI for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

Structure for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)

3D Structure for NP0283753 ((9z,11e)-tetradeca-9,11-dienal)