NP-MRD: Showing NP-Card for decanoyl acetaldehyde (NP0240558)

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Record Information

Version

2.0

Created at

2022-09-07 00:24:47 UTC

Updated at

2022-09-07 00:24:47 UTC

NP-MRD ID

NP0240558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

decanoyl acetaldehyde

Description

Decanoyl acetaldehyde, also known as houttuynin, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. decanoyl acetaldehyde is found in Houttuynia cordata. Decanoyl acetaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8350   -1.0534   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.6975   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.7848   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    1.2981    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.6304    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.2170    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    0.7046    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.8050    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -1.2143    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.8857   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.1927   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.1612   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    0.0811   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.3808   -2.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.1197   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4043   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -0.7451   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.2831   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -0.9705    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.3440   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.0812   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.3849    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.0564    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.4621    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.8836   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.3406    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    1.0459    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.9318   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.1644    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.3511    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.0009    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -2.2949    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.6032    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    0.7944   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.7925   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.6747   -2.1781 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.220   7.438   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Value	Source
Houttuynin	MeSH

Chemical Formula

C₁₂H₂₂O₂

Average Mass

198.3060 Da

Monoisotopic Mass

198.16198 Da

IUPAC Name

3-oxododecanal

Traditional Name

癸酰乙醛

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CC=O

InChI Identifier

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3

InChI Key

QBDCOUHKEVYWLO-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, 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
Houttuynia cordata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
1,3-dicarbonyl compound
Beta-ketoaldehyde
Alpha-hydrogen aldehyde
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:80815 )

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	4.24	ALOGPS
logP	3.65	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.45 m³·mol⁻¹	ChemAxon
Polarizability	24.65 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

C16947

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for decanoyl acetaldehyde (NP0240558)

MOL for NP0240558 (decanoyl acetaldehyde)

3D MOL for NP0240558 (decanoyl acetaldehyde)

3D SDF for NP0240558 (decanoyl acetaldehyde)

3D-SDF for NP0240558 (decanoyl acetaldehyde)

PDB for NP0240558 (decanoyl acetaldehyde)

3D PDB for NP0240558 (decanoyl acetaldehyde)

SMILES for NP0240558 (decanoyl acetaldehyde)

INCHI for NP0240558 (decanoyl acetaldehyde)

Structure for NP0240558 (decanoyl acetaldehyde)

3D Structure for NP0240558 (decanoyl acetaldehyde)