NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde (NP0159766)

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Record Information

Version

2.0

Created at

2022-09-02 17:34:30 UTC

Updated at

2022-09-02 17:34:30 UTC

NP-MRD ID

NP0159766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde

Description

2-(Hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-enyl)-1-naphthaldehyde belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-enyl)-1-naphthaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.0978   -0.4293    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.4593   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.8027   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.1659   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.2092   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.1733    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.4452    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    1.7065    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    1.9131   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    3.1637   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    4.2489   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.8644   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.0666   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.0117   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.2498   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.4330   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938   -2.0738   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -1.4380    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -2.7817    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -3.6099   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.3981    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.5947    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -0.1801    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -0.6451    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -1.6436   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.0636   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.1100   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.0656    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.6467    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.5519    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    4.0302   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    5.1675   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    4.5157    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    2.0595   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.1789   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -3.1892   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -2.8494    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.6798    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -3.0490    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.5878    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 22  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  7  8  2  0
  8  9  1  0
 21 12  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 22 40  1  0
  6 28  1  0
  6 29  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  1 23  1  0
  1 24  1  0
  8 30  1  0
M  END


  Mrv1652309022219342D          

 22 23  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=CC(CO)=C(C=O)C2=CC(CC(=O)C(C)=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c1-11(2)17(21)7-12-6-15-14(18(8-12)22-3)5-4-13(9-19)16(15)10-20/h4-6,8,10,19H,1,7,9H2,2-3H3

> <INCHI_KEY>
PEWXHGUEJYWSQP-UHFFFAOYSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.338

> <EXACT_MASS>
298.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.946810294751074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.8694211926666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.368175283649542

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57764447033032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9397916799981623

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
86.23479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   12   22                                                  
CONECT   22   21    7                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₄

Average Mass

298.3380 Da

Monoisotopic Mass

298.12051 Da

IUPAC Name

2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde

Traditional Name

2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC(CO)=C(C=O)C2=CC(CC(=O)C(C)=C)=C1

InChI Identifier

InChI=1S/C18H18O4/c1-11(2)17(21)7-12-6-15-14(18(8-12)22-3)5-4-13(9-19)16(15)10-20/h4-6,8,10,19H,1,7,9H2,2-3H3

InChI Key

PEWXHGUEJYWSQP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Aryl-aldehyde
Alkyl aryl ether
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.19	ALOGPS
logP	2.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.23 m³·mol⁻¹	ChemAxon
Polarizability	31.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

138756432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde (NP0159766)

MOL for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

3D MOL for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

3D SDF for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

3D-SDF for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

PDB for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

3D PDB for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

SMILES for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

INCHI for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

Structure for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)

3D Structure for NP0159766 (2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde)