NP-MRD: Showing NP-Card for Coniferyl aldehyde (NP0001753)

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Record Information

Version

1.0

Created at

2020-10-21 16:06:47 UTC

Updated at

2021-08-19 23:59:11 UTC

NP-MRD ID

NP0001753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coniferyl aldehyde

Provided By

NPAtlas

Description

Coniferaldehyde belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Coniferyl aldehyde is found in Abies sachalinensis, Aeginetia indica, Ambrosia psilostachya, Anastatica hierochuntica, Aralia bipinnata, Araucaria angustifolia, Artemisia annua, Artemisia minor, Asteriscus graveolens, Balanophora japonica, Berberis koreana, Boltonia asteroides, Buddleja davidii, Camellia sinensis, Canarium schweinfurthii, Carduus tenuiflorus, Carissa edulis, Carya cathayensis, Cassinia uncata, Celastrus kusanoi, Cinnamomum aromaticum, Cleistopholis glauca, Codonopsis cordifolioidea, Coreopsis grandiflora, Diospyros maritima, Dittrichia viscosa, Duhaldea cappa, Eucalyptus saligna, Tetradium glabrifolium, Fraxinus chinensis, Ginkgo biloba, Harrisonia perforata, Hedychium coronarium, Juniperus brevifolia, Juniperus communis, Leptadenia arborea, Liriodendron tulipifera, Magnolia crassipes, Melia azedarach, Morinda citrifolia, Ocimum tenuiflorum, Paecilomyces fulvus, Pandanus odoratissimus, Phyllostachys nigra, Picrasma crenata, Picris conyzoides, Pinus wallichiana, Platycarya strobilacea, Populus euphratica, Quercus petraea, Quercus pyrenaica, Quercus suber, Sassafras albidum, Semiarundinaria fastuosa, Stereospermum acuminatissimum, Stereospermum colais, Syzygium aromaticum, Tamarix nilotica, Taraxacum platycarpum, Taxus baccata, Taxus wallichiana, Torreya grandis, Tsuga chinensis, Wikstroemia canescens and Xanthium strumarium. It was first documented in 1999 (PMID: 10427706). Based on a literature review a significant number of articles have been published on Coniferaldehyde (PMID: 23438684) (PMID: 30612223) (PMID: 22034160) (PMID: 22466741).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0370   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -3.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -3.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    3.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.3659    0.0000 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  6
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
> <DATABASE_ID>
NP0001753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C([H])=O)C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <INCHI_KEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.379866786522083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.5162334203333336

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.515601076850212

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2891797272383405

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
50.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.207  -2.054   0.832  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.615  -0.823   0.253  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.634   0.092  -0.119  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.275  -0.186   0.069  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.715   0.704  -0.292  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.139   0.431  -0.104  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.623  -0.673   0.421  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.086  -0.801   0.545  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.529  -1.873   1.053  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.279   1.895  -0.854  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.049   2.204  -1.054  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.014   1.292  -0.683  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.356   1.603  -0.885  0.00  0.00           O+0
HETATM   14  H   UNK     0      -3.104  -2.658   1.093  0.00  0.00           H+0
HETATM   15  H   UNK     0      -1.694  -1.835   1.790  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.570  -2.653   0.160  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.030  -1.122   0.506  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.836   1.215  -0.430  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.951  -1.429   0.735  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.743  -0.013   0.216  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.050   2.621  -1.150  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.345   3.149  -1.498  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.059   0.915  -0.603  0.00  0.00           H+0
CONECT    1    2   14   15   16                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8                                                            
CONECT   10    5   11   21                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13    3                                                  
CONECT   13   12   23                                                       
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    4                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(e)-Coniferaldehyde	ChEBI
4-Hydroxy-3-methoxycinnamaldehyde	ChEBI
Ferulaldehyde	ChEBI
Coniferaldehyde	ChEBI
trans-Coniferyl aldehyde	ChEBI, MeSH, HMDB
Coniferyl aldehyde	MeSH, HMDB
4-HM-CA	MeSH, HMDB
Coniferaldehyde, (e)-isomer	MeSH, HMDB
Coniferylaldehyde	MeSH, HMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal	HMDB
(2E)-4-Hydroxy-3-methoxycinnamaldehyde	HMDB
(E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde	HMDB
(E)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enal	HMDB
(E)-Coniferyl aldehyde	HMDB
(E)-Ferulaldehyde	HMDB
2-Methoxy-4-(3-oxo-1-propenyl)phenol	HMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenal	HMDB
3-(4-Hydroxy-3-methoxyphenyl)acrolein	HMDB
3-(4-Hydroxy-3-methoxyphenyl)propenal	HMDB
3-Methoxy-4-hydroxycinnamaldehyde	HMDB
4-Hydroxy-3-methoxy-trans-cinnamaldehyde	HMDB
4-Hydroxy-3-methoxyzimtaldehyde	HMDB
E-Coniferyl aldehyde	HMDB
Ferulic aldehyde	HMDB
Ferulyl aldehyde	HMDB
p-Coniferaldehyde	HMDB
trans-Coniferaldehyde	HMDB
trans-Ferulaldehyde	HMDB

Chemical Formula

C₁₀H₁₀O₃

Average Mass

178.1846 Da

Monoisotopic Mass

178.06299 Da

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Traditional Name

coniferaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C([H])=O)C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

InChI Key

DKZBBWMURDFHNE-NSCUHMNNSA-N

Experimental Spectra

truetrue

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Abies sachalinensis	LOTUS Database	35616633
Acer saccharinum	KNApSAcK Database	22123792
Acer saccharum	KNApSAcK Database	22123792
Aeginetia indica	LOTUS Database	35616633
Aeschynanthus bracteatus	KNApSAcK Database	22123792
Ailanthus integrifolia	KNApSAcK Database	22123792
Ambrosia psilostachya	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Aralia bipinnata	LOTUS Database	35616633
Araucaria angustifolia	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia minor	LOTUS Database	35616633
Asteriscus graveolens	LOTUS Database	35616633
Balanophora abbreviata B1	KNApSAcK Database	22123792
Balanophora japonica	LOTUS Database	35616633
Berberis koreana	LOTUS Database	35616633
Boltonia asteroides	LOTUS Database	35616633
Brosimum acutifolium	KNApSAcK Database	22123792
Buddleja davidii	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Canarium schweinfurthii	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Carduus tenuiflorus	LOTUS Database	35616633
Carica papaya	KNApSAcK Database	22123792
Carissa edulis	LOTUS Database	35616633
Carya cathayensis	LOTUS Database	35616633
Cassinia uncata	LOTUS Database	35616633
Celastrus kusanoi	LOTUS Database	35616633
Cinnamomum aromaticum	LOTUS Database	35616633
Cinnamomum cassia	KNApSAcK Database	22123792
Cleistopholis glauca	LOTUS Database	35616633
Codonopsis cordifolioidea	LOTUS Database	35616633
Coreopsis grandiflora	LOTUS Database	35616633
Daphne feddei	KNApSAcK Database	22123792
Diospyros maritima	LOTUS Database	35616633
Dittrichia viscosa	LOTUS Database	35616633
Duhaldea cappa	LOTUS Database	35616633
Eucalyptus saligna	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Fraxinus chinensis	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Gliricidia sepium	KNApSAcK Database	22123792
Harrisonia perforata	LOTUS Database	35616633
Hedychium coronarium	LOTUS Database	35616633
Ilex paraguariensis	KNApSAcK Database	22123792
Juglans cinerea	KNApSAcK Database	22123792
Juniperus brevifolia	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Leptadenia arborea	LOTUS Database	35616633
Linum usitatissimum	KNApSAcK Database	22123792
Liriodendron tulipifera	LOTUS Database	35616633
Magnolia officinalis	KNApSAcK Database	22123792
Manglietia crassipes	LOTUS Database	35616633
Medicago sativa	KNApSAcK Database	22123792
Melia azedarach	LOTUS Database	35616633
Microtropis japonica	KNApSAcK Database	22123792
Morinda citrifolia	LOTUS Database	35616633
Morinda citrifolia L	KNApSAcK Database	22123792
Ocimum sanctum	KNApSAcK Database	22123792
Ocimum tenuiflorum	LOTUS Database	35616633
Paecilomyces fulvus	NPAtlas	10427706
Pandanus odoratissimus	LOTUS Database	35616633
Petasites tricholobus	KNApSAcK Database	22123792
Phyllostachys edulis	KNApSAcK Database	22123792
Phyllostachys nigra	LOTUS Database	35616633
Picrasma crenata	LOTUS Database	35616633
Picris conyzoides	LOTUS Database	35616633
Pimenta dioica	KNApSAcK Database	22123792
Pinus radiata	KNApSAcK Database	22123792
Pinus spp.	KNApSAcK Database	22123792
Pinus wallichiana	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Populus euphratica	LOTUS Database	35616633
Populus spp.	KNApSAcK Database	22123792
Populus trichocarpa	KNApSAcK Database	22123792
Quercus petraea	LOTUS Database	35616633
Quercus pyrenaica	LOTUS Database	35616633
Quercus spp.	KNApSAcK Database	22123792
Quercus suber	LOTUS Database	35616633
Sassafras albidum	LOTUS Database	35616633
Semiarundinaria fastuosa	LOTUS Database	35616633
Senna incana	KNApSAcK Database	22123792
Sequoia spp.	KNApSAcK Database	22123792
Stereospermum acuminatissimum	LOTUS Database	35616633
Stereospermum colais	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Tamarix nilotica	LOTUS Database	35616633
Taraxacum formosanum	KNApSAcK Database	22123792
Taraxacum platycarpum	LOTUS Database	35616633
Taxus baccata	LOTUS Database	35616633
Taxus mairei	KNApSAcK Database	22123792
Taxus wallichiana	LOTUS Database	35616633
Taxus yunnanensis	KNApSAcK Database	22123792
Torreya grandis	LOTUS Database	35616633
Tsuga chinensis	LOTUS Database	35616633
Wikstroemia canescens	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Zea mays	KNApSAcK Database	22123792

Species Where Detected

Species Name	Source	Reference
Pseudomonas putida	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Methoxyphenols

Direct Parent

Methoxyphenols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	82.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	330.00 to 332.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	1.160	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	1.52	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.58 m³·mol⁻¹	ChemAxon
Polarizability	18.38 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA000767

HMDB ID

HMDB0141782

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Coniferyl_aldehyde

METLIN ID

Not Available

PubChem Compound

PDB ID

ChEBI ID

Good Scents ID

References

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]
Furukawa H, Wieser M, Morita H, Nagasawa T: Microbial synthesis of coniferyl alcohol by the fungus Byssochlamys fulva V107. Biosci Biotechnol Biochem. 1999 Jun;63(6):1141-2. doi: 10.1271/bbb.63.1141. [PubMed:10427706 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Shreaz S, Bhatia R, Khan N, Muralidhar S, Manzoor N, Khan LA: Influences of cinnamic aldehydes on H(+) extrusion activity and ultrastructure of Candida. J Med Microbiol. 2013 Feb;62(Pt 2):232-240. doi: 10.1099/jmm.0.036145-0. Epub 2011 Oct 27. [PubMed:22034160 ]
Devkota HP, Watanabe M, Watanabe T, Yahara S: Phenolic compounds from the aerial parts of Diplomorpha canescens. Chem Pharm Bull (Tokyo). 2012;60(4):554-6. doi: 10.1248/cpb.60.554. [PubMed:22466741 ]

Showing NP-Card for Coniferyl aldehyde (NP0001753)

MOL for NP0001753 (Coniferyl aldehyde)

3D MOL for NP0001753 (Coniferyl aldehyde)

3D SDF for NP0001753 (Coniferyl aldehyde)

3D-SDF for NP0001753 (Coniferyl aldehyde)

PDB for NP0001753 (Coniferyl aldehyde)

3D PDB for NP0001753 (Coniferyl aldehyde)

SMILES for NP0001753 (Coniferyl aldehyde)

INCHI for NP0001753 (Coniferyl aldehyde)

Structure for NP0001753 (Coniferyl aldehyde)

3D Structure for NP0001753 (Coniferyl aldehyde)