NP-MRD: Showing NP-Card for Nonadecanal (NP0084271)

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Record Information

Version

2.0

Created at

2022-04-29 05:03:25 UTC

Updated at

2022-04-29 05:03:26 UTC

NP-MRD ID

NP0084271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nonadecanal

Description

Nonadecanal 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, nonadecanal is considered to be a fatty aldehyde. Nonadecanal is found in Aplysina fistularis, Averrhoa bilimbi , Glehnia littoralis and Hamamelis virginiana. Nonadecanal was first documented in 2003 (PMID: 14580710). Based on a literature review very few articles have been published on Nonadecanal.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
   -9.0421    0.2683    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7430   -0.9132   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955   -0.6650   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.5610   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.3183   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -0.2507    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.0023    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.0528    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.3161    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.7384    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.4372   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.3829    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.0858    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.2135   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    1.6228   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    1.8086    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    0.6788    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -0.4557    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -1.5303    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -2.0223    2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7221    1.2234   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348    0.3141    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5502    0.1522    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -1.7872    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5511   -1.0910   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -1.6004   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092    0.2249   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -1.4866    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512    0.2837    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.0355   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.6978   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -1.1501    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.6134    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    1.0173   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.7198   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.8668    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.8947    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.3645    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    1.3372    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.7124    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -0.8206   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -1.2370   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    0.5218   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.4046    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.3028    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.0987    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -0.8966   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    2.0784    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.3028   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.6335   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    0.9730   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    2.6089    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    2.3268   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.3066    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2232    1.0663    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -0.1569   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607   -0.9140   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759   -1.8682    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
M  END


  Mrv1652304292207032D          

 20 19  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3

> <INCHI_KEY>
SXIYYZWCMUFWBW-UHFFFAOYSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.512

> <EXACT_MASS>
282.292265844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7899804916946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecanal

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
7.4316725203333345

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.96119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      15.813  10.669   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153  11.439   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                                                       
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₈O

Average Mass

282.5120 Da

Monoisotopic Mass

282.29227 Da

IUPAC Name

nonadecanal

Traditional Name

nonadecanal

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3

InChI Key

SXIYYZWCMUFWBW-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aplysina fistularis	LOTUS Database	35616633
Averrhoa bilimbi	Plant	KNApSAcK
Glehnia littoralis	LOTUS Database	35616633
Hamamelis virginiana	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 (LMFA06000247 )

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	8.75	ALOGPS
logP	7.43	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	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	17	ChemAxon
Refractivity	89.96 m³·mol⁻¹	ChemAxon
Polarizability	39.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

C00053568

Chemspider ID

154091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Coxon GD, Douglas JD, Minnikin DE: Facile synthesis of (Z)-tetracos-5-enoic acid and racemic cis-4-(2-octadecylcyclopropane-1-yl)-butanoic acid. Chem Phys Lipids. 2003 Nov;126(1):49-53. doi: 10.1016/s0009-3084(03)00092-6. [PubMed:14580710 ]

Showing NP-Card for Nonadecanal (NP0084271)

MOL for NP0084271 (Nonadecanal)

3D MOL for NP0084271 (Nonadecanal)

3D SDF for NP0084271 (Nonadecanal)

3D-SDF for NP0084271 (Nonadecanal)

PDB for NP0084271 (Nonadecanal)

3D PDB for NP0084271 (Nonadecanal)

SMILES for NP0084271 (Nonadecanal)

INCHI for NP0084271 (Nonadecanal)

Structure for NP0084271 (Nonadecanal)

3D Structure for NP0084271 (Nonadecanal)