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Showing metabocard for Syringaldehyde (HMDB0258653)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:19:14 UTC
Update Date2021-09-26 23:15:44 UTC
HMDB IDHMDB0258653
Secondary Accession NumbersNone
Metabolite Identification
Common NameSyringaldehyde
Description4-Hydroxy-3,5-dimethoxybenzaldehyde 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. 4-Hydroxy-3,5-dimethoxybenzaldehyde is a mild, sweet, and plastic tasting compound. 4-Hydroxy-3,5-dimethoxybenzaldehyde is found, on average, in the highest concentration within a few different foods, such as common walnuts (Juglans regia), grape wine, and whisky and in a lower concentration in spirit, vinegar, and rum. 4-Hydroxy-3,5-dimethoxybenzaldehyde has also been detected, but not quantified in, several different foods, such as coconuts (Cocos nucifera), common grapes (Vitis vinifera), corianders (Coriandrum sativum), corns (Zea mays), and garden tomato (var.). This could make 4-hydroxy-3,5-dimethoxybenzaldehyde a potential biomarker for the consumption of these foods. 4-Hydroxy-3,5-dimethoxybenzaldehyde 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. Based on a literature review a small amount of articles have been published on 4-Hydroxy-3,5-dimethoxybenzaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Syringaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Syringaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258653 (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
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3D MOL for HMDB0258653 (Syringaldehyde)

HMDB0258653
     RDKit          3D
Syringaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.3549   -1.6758   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -1.8640   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -0.8718   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.4648   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.4369   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.8281   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    3.1819   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.0769   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.2440   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6101   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2558   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.2009   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.5756   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9360   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.3986    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -2.6400   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.6944   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    3.6313   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.8962   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.2442    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.2529    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    0.4021   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.8604   -0.1129 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
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3D SDF for HMDB0258653 (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>
HMDB0258653

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0258653 (Syringaldehyde)

HMDB0258653
     RDKit          3D
Syringaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.3549   -1.6758   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -1.8640   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -0.8718   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.4648   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.4369   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.8281   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    3.1819   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.0769   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.2440   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6101   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2558   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.2009   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.5756   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9360   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.3986    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -2.6400   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.6944   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    3.6313   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.8962   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.2442    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.2529    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    0.4021   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.8604   -0.1129 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
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PDB for HMDB0258653 (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 HMDB0258653 (Syringaldehyde)

COMPND    HMDB0258653
HETATM    1  C1  UNL     1      -3.355  -1.676  -0.338  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.975  -1.864  -0.276  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.032  -0.872  -0.241  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.387   0.465  -0.266  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.424   1.437  -0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.835   2.828  -0.257  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.038   3.182  -0.312  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.926   1.077  -0.168  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.302  -0.244  -0.143  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.618  -0.610  -0.083  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.708   0.256  -0.040  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.320  -1.201  -0.180  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.624  -2.576  -0.157  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.664  -0.936  -1.129  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.809  -1.399   0.637  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.826  -2.640  -0.637  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.461   0.694  -0.314  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.097   3.631  -0.229  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.627   1.896  -0.142  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.499  -0.244   0.592  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.488   1.253   0.390  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.194   0.402  -1.029  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.597  -2.860  -0.113  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 HMDB0258653 (Syringaldehyde)

COC1=CC(C=O)=CC(OC)=C1O
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INCHI for HMDB0258653 (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 Stereo Labels
Synonyms
ValueSource
SinapaldehydeChEMBL
SYALMeSH
2,6-Dimethoxy-4-formylphenolMeSH
3,5-Dimethoxy-4-hydroxybenzaldehydeMeSH
4-Hydroxy-3,5-dimethoxybenzaldehydePhytoBank
4-Formyl-2,6-dimethoxyphenolPhytoBank
4-FormylsyringolPhytoBank
Cedar aldehydePhytoBank
Gallaldehyde 3,5-dimethyl etherPhytoBank
Syringic aldehydePhytoBank
3,5-Dimethoxy-4-hydroxy-benzaldehydePhytoBank
Chemical FormulaC9H10O4
Average Molecular Weight182.1733
Monoisotopic Molecular Weight182.057908808
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
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
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.64330932474
DeepCCS[M-H]-136.89630932474
DeepCCS[M-2H]-173.13630932474
DeepCCS[M+Na]+148.51130932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-138.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.67 minutes32390414
Predicted by Siyang on May 30, 202211.5122 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1514.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid445.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid496.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid960.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid321.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1106.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate519.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA379.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water129.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SyringaldehydeCOC1=CC(C=O)=CC(OC)=C1O2859.5Standard polar33892256
SyringaldehydeCOC1=CC(C=O)=CC(OC)=C1O1559.1Standard non polar33892256
SyringaldehydeCOC1=CC(C=O)=CC(OC)=C1O1673.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Syringaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-0900000000-ef96b9e519092161a3cb2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syringaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syringaldehyde GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syringaldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-5900000000-6cbbbdbec8f6bba463d52015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 35V, Positive-QTOFsplash10-004i-9100000000-5b6ba3c42dcd3af29af02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 25V, Positive-QTOFsplash10-002b-9500000000-59dc9fbf56278b4fa3d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 45V, Positive-QTOFsplash10-00or-9000000000-7fdf6c97fc44ba9287572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 15V, Positive-QTOFsplash10-05gi-0900000000-44ca2aac27277cc862f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 25V, Positive-QTOFsplash10-002b-9500000000-648b4cea88c99f6001802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 15V, Positive-QTOFsplash10-05gi-0900000000-ec8dfff58a288a3a22022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 35V, Positive-QTOFsplash10-004i-9100000000-54826f5ed4bf4c6506782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Syringaldehyde 45V, Positive-QTOFsplash10-00or-9000000000-03822b23e64682ed88792021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 10V, Positive-QTOFsplash10-001i-0900000000-888409d99d78544d7bda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 20V, Positive-QTOFsplash10-001i-0900000000-9a08dd0b4c0aa032b8212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 40V, Positive-QTOFsplash10-0hhi-3900000000-9de8232d167c5c3dc77e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-9ff54d007d617002d7302016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-5756b0978ed9c9206dfc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Syringaldehyde 40V, Negative-QTOFsplash10-0671-5900000000-61166ea22e1f8c56bc122016-08-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000822
KNApSAcK IDC00007558
Chemspider ID8333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSyringaldehyde
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67380
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]