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Showing NP-Card for Syringaldehyde (NP0002809)

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Record Information
Version1.0
Created at2020-11-23 19:41:00 UTC
Updated at2021-08-19 23:59:25 UTC
NP-MRD IDNP0002809
Secondary Accession NumbersNone
Natural Product Identification
Common NameSyringaldehyde
Provided ByBMRBBMRB logo
DescriptionSyringaldehyde, also known as sinapaldehyde or SYAL, 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. Syringaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Syringaldehyde is found in Abutilon indicum , Ambrosia cumanensis, Annona cherimola, Annona montana, Aralia bipinnata, Beta vulgaris, Boronia pinnata, Brucea javanica, Pisonia umbellifera, Cinnamomum kotoense, Clausena excavata, Coriandrum sativum, Corymbia citriodora, Vincetoxicum hirundinaria, Daphne feddei, Diospyros maritima, Tricalysia dubia, Tetradium glabrifolium, Euphorbia lagascae, Eurycoma longifolia, Fagraea racemosa, Fatoua villosa, Fibraurea tinctoria, Ficus septica, Gardenia carinata, Guilandina bonduc, Gymnadenia conopsea, Gymnosporia pyria, Hibiscus cannabinus, Ilex rotunda, Imperata cylindrica, Isatis tinctoria, Laguncularia racemosa, Lithospermum erythrorhizon, Magnolia grandiflora, Magnolia kachirachirai, Magnolia sinica, Melicope semecarpifolia, Magnolia compressa, Mikania laevigata, Neolitsea hiiranensis, Panax japonicus, Phyllostachys nigra, Picris rhagadioloides, Pisonia aculeata, Platycarya strobilacea, Populus euphratica, Populus lasiocarpa, Quercus petraea, Quercus pyrenaica, Rhamnus saxatilis, Rhizophora apiculata, Stereospermum acuminatissimum, Syzygium sandwicense, Taraxacum mongolicum, Vitis vinifera, Wikstroemia canescens, Zanthoxylum gilletii, Zanthoxylum nitidum and Zizania aquatica. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on Syringaldehyde (PMID: 21417387) (PMID: 21542597) (PMID: 22880723) (PMID: 23360707).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002809 (Syringaldehyde)


  Mrv1652309272007432D          

 13 13  0  0  0  0            999 V2000
    2.7241    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  9  3  1  0  0  0  0
  2  1  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0002809 (Syringaldehyde)

NP0002809
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.3669   -1.5094    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.7657    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.8739   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.4736    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.4360   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.8559   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.7033   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.0231   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.3216   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.7568   -0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.0808   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.2418   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.5851   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.5939    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.3139    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.4177    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.8783    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    3.2230    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    1.7255   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.5619   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.7319   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.6636   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -2.8533   -0.6614 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0002809 (Syringaldehyde)


  Mrv1652309272007432D          

 13 13  0  0  0  0            999 V2000
    2.7241    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  9  3  1  0  0  0  0
  2  1  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0002809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

> <INCHI_KEY>
KCDXJAYRVLXPFO-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.764642136235814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0668403076666666

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.243570534496414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6076316073321335

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
47.5493

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
syringaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002809 (Syringaldehyde)

NP0002809
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.3669   -1.5094    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.7657    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.8739   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.4736    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.4360   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.8559   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.7033   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.0231   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.3216   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.7568   -0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.0808   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.2418   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.5851   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.5939    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.3139    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.4177    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.8783    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    3.2230    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    1.7255   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.5619   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.7319   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.6636   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -2.8533   -0.6614 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

PDB for NP0002809 (Syringaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       5.085   2.832   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.751   3.602   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.583   0.522   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.917   2.832   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.583   3.602   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.418   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.418   1.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.084   0.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.084   3.602   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.084  -1.018   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.250  -1.788   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    6    1                                                       
CONECT    3    9                                                            
CONECT    4    5                                                            
CONECT    5    4   10                                                       
CONECT    6    2   11    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10    3                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10                                                       
CONECT   12    8   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for NP0002809 (Syringaldehyde)

COMPND    NP0002809
HETATM    1  C1  UNL     1      -3.367  -1.509   0.593  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.053  -1.766   0.253  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.062  -0.874  -0.013  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.331   0.474   0.045  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.360   1.436  -0.216  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.675   2.856  -0.146  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.218   3.703  -0.386  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.915   1.023  -0.545  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.217  -0.322  -0.611  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.489  -0.757  -0.939  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.571   0.081  -1.228  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.240  -1.242  -0.349  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.556  -2.585  -0.419  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.706  -0.594   0.063  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.080  -2.314   0.249  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.463  -1.418   1.704  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.315   0.878   0.298  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.655   3.223   0.106  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.727   1.725  -0.762  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.452  -0.562  -1.426  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.400   0.732  -2.108  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.789   0.664  -0.299  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.495  -2.853  -0.661  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6    8    8
CONECT    6    7    7   18
CONECT    8    9   19
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   20   21   22
CONECT   12   13
CONECT   13   23
END
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SMILES for NP0002809 (Syringaldehyde)

COC1=CC(C=O)=CC(OC)=C1O
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INCHI for NP0002809 (Syringaldehyde)

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
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View in JSmolView NMR Assignments
Synonyms
ValueSource
SinapaldehydeHMDB
SYALHMDB
2,6-Dimethoxy-4-formylphenolHMDB
3,5-Dimethoxy-4-hydroxybenzaldehydeHMDB
4-Hydroxy-3,5-dimethoxybenzaldehydeHMDB
4-Formyl-2,6-dimethoxyphenolHMDB
4-FormylsyringolHMDB
Cedar aldehydeHMDB
Gallaldehyde 3,5-dimethyl etherHMDB
Syringic aldehydeHMDB
3,5-Dimethoxy-4-hydroxy-benzaldehydeHMDB
Chemical FormulaC9H10O4
Average Mass182.1733 Da
Monoisotopic Mass182.05791 Da
IUPAC Name4-hydroxy-3,5-dimethoxybenzaldehyde
Traditional Namesyringaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC(C=O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
InChI KeyKCDXJAYRVLXPFO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abutilon indicumPlant
Aeschynanthus bracteatusKNApSAcK Database
Aframomum giganteumKNApSAcK Database
Ambrosia cumanensisLOTUS Database
Annona cherimolaLOTUS Database
Annona montanaLOTUS Database
Arabidopsis thalianaKNApSAcK Database
Aralia bipinnataLOTUS Database
Beta vulgarisLOTUS Database
Boronella koniambiensisKNApSAcK Database
Boronia pinnataLOTUS Database
Brosimum acutifoliumKNApSAcK Database
Brucea javanicaLOTUS Database
Casearia membranaceaKNApSAcK Database
Ceodes umbelliferaLOTUS Database
Cinnamomum burmannii Nees ex BIKNApSAcK Database
Cinnamomum kotoenseLOTUS Database
Cinnamomum subaveniumKNApSAcK Database
Clausena excavataLOTUS Database
Cocos nuciferaFooDB
Codonopsis pilosulaKNApSAcK Database
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Corymbia citriodoraLOTUS Database
Cynanchum vincetoxicumLOTUS Database
Daphne feddeiLOTUS Database
Diospyros maritimaLOTUS Database
Diplospora dubiaPlant
Eugenia sandwicensisKNApSAcK Database
Euodia fargesiiLOTUS Database
Euphorbia lagascaeLOTUS Database
Eurycoma longifoliaLOTUS Database
Fagraea racemosaLOTUS Database
Fatoua villosaLOTUS Database
Fibraurea tinctoriaLOTUS Database
Ficus septicaLOTUS Database
Gardenia carinataLOTUS Database
Guilandina bonducLOTUS Database
Gymnadenia conopseaLOTUS Database
Gymnadenia conopsea R.BR.KNApSAcK Database
Gymnosporia pyriaLOTUS Database
Gymnosporia trigynaKNApSAcK Database
Gynura ellipticaKNApSAcK Database
Hibiscus cannabinusLOTUS Database
Hibiscus taiwanensisKNApSAcK Database
Hydrangea chinensisKNApSAcK Database
Ilex rotundaLOTUS Database
Imperata cylindricaLOTUS Database
Isatis tinctoriaLOTUS Database
Juglans regiaFooDB
Laguncularia racemosaLOTUS Database
Lithospermum erythrorhizonLOTUS Database
Magnolia grandifloraLOTUS Database
Magnolia kachirachiraiLOTUS Database
Magnolia officinalisKNApSAcK Database
Manglietiastrum sinicumLOTUS Database
Melicope semecarpifoliaLOTUS Database
Michelia compressaLOTUS Database
Microtropis japonicaKNApSAcK Database
Mikania laevigataLOTUS Database
Neolitsea hiiranensisLOTUS Database
Panax JaponicusLOTUS Database
Phyllostachys nigraLOTUS Database
Picris rhagadioloidesLOTUS Database
Piper solmsianumKNApSAcK Database
Pisonia aculeataLOTUS Database
Platycarya strobilaceaLOTUS Database
Populus euphraticaLOTUS Database
Populus lasiocarpaLOTUS Database
Posidonia oceanicaKNApSAcK Database
Punica granatumKNApSAcK Database
Quercus petraeaLOTUS Database
Quercus pyrenaicaLOTUS Database
Rhamnus saxatilisLOTUS Database
Rhinacanthus nasutusKNApSAcK Database
Rhizophora apiculataLOTUS Database
Seseli tortuosum LBS.Eur.KNApSAcK Database
Solanum lycopersicum var. lycopersicumFooDB
Stereospermum acuminatissimumLOTUS Database
Syzygium sandwicenseLOTUS Database
Taraxacum formosanumKNApSAcK Database
Taraxacum mongolicumLOTUS Database
Tricalysia dubiaKNApSAcK Database
Vepris uguenensisKNApSAcK Database
Viscum coloratumKNApSAcK Database
Vitis viniferaLOTUS Database
Vitis vinifera L.FooDB
Wikstroemia canescensLOTUS Database
Zanthoxylum ailanthoidesKNApSAcK Database
Zanthoxylum gilletiiLOTUS Database
Zanthoxylum integrifoliolumKNApSAcK Database
Zanthoxylum nitidumLOTUS Database
Zanthoxylum wutaienseKNApSAcK Database
Zea mays L.FooDB
Zizania aquaticaLOTUS Database
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Hydroxybenzaldehyde
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point113.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point192.00 to 193.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility9526 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.304 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.33ALOGPS
logP1.07ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.55 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0258653
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000822
KNApSAcK IDC00007558
Chemspider ID8333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSyringaldehyde
METLIN IDNot Available
PubChem Compound8655
PDB IDNot Available
ChEBI ID67380
Good Scents IDrw1026801
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Chan HH, Hwang TL, Reddy MV, Li DT, Qian K, Bastow KF, Lee KH, Wu TS: Bioactive constituents from the roots of Panax japonicus var. major and development of a LC-MS/MS method for distinguishing between natural and artifactual compounds. J Nat Prod. 2011 Apr 25;74(4):796-802. doi: 10.1021/np100851s. Epub 2011 Mar 18. [PubMed:21417387 ]
  3. Wu MC, Peng CF, Chen IS, Tsai IL: Antitubercular chromones and flavonoids from Pisonia aculeata. J Nat Prod. 2011 May 27;74(5):976-82. doi: 10.1021/np1008575. Epub 2011 May 4. [PubMed:21542597 ]
  4. Huang CH, Chen MF, Chung HH, Cheng JT: Antihyperglycemic effect of syringaldehyde in streptozotocin-induced diabetic rats. J Nat Prod. 2012 Aug 24;75(8):1465-8. doi: 10.1021/np3003723. Epub 2012 Aug 10. [PubMed:22880723 ]
  5. Liu H, Hu H, Jahan MS, Ni Y: Furfural formation from the pre-hydrolysis liquor of a hardwood kraft-based dissolving pulp production process. Bioresour Technol. 2013 Mar;131:315-20. doi: 10.1016/j.biortech.2012.12.158. Epub 2013 Jan 3. [PubMed:23360707 ]