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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:59:38 UTC

Update Date

2021-09-26 23:08:43 UTC

HMDB ID

HMDB0254615

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl syringate

Description

SYRINGATE, also known as syringic acid, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. SYRINGATE is an extremely weak basic (essentially neutral) compound (based on its pKa). A benzoate ester obtained by the formal condensation of carboxy group of SYRINGATE with methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl syringate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl syringate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

SYR
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
    1.9783    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.9096    0.0000 O   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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254615

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3

> <INCHI_KEY>
ZMXJAEGJWHJMGX-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.608602303477948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.3578149269999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.440139009291288

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609976595460674

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
52.99060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
syringate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SYR                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.693   0.612   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.359   1.382   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.359   2.922   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.693   3.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.026   0.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.026  -0.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.308  -1.698   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.308  -3.238   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.026  -4.008   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.308   1.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.642   0.612   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.975   1.382   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.309   0.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.642  -0.928   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.975  -1.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   11   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0254615
HETATM    1  C1  UNL     1      -4.015  -1.565   0.615  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.890  -0.751   0.352  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.639  -1.308   0.280  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.541  -2.551   0.456  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.440  -0.508   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.575   0.855  -0.180  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.571   1.580  -0.432  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.501   2.947  -0.630  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.723   3.636  -0.583  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.810   0.937  -0.489  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.963   1.672  -0.743  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.939  -0.412  -0.300  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.194  -0.998  -0.368  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.459  -2.352  -0.195  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.792  -1.133  -0.049  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.816  -2.333   1.392  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.387  -2.023  -0.330  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.838  -0.865   0.945  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.554   1.307  -0.126  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.541   3.112  -1.089  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.970   3.927   0.463  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.572   4.608  -1.128  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.895   2.684  -0.888  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.737  -2.748   0.578  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.342  -2.977  -1.083  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.467  -2.542   0.265  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.832  -2.197   0.108  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   15
CONECT    6    7   19
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   20   21   22
CONECT   10   11   12
CONECT   11   23
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   24   25   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Syringic acid monomethyl ester	ChEBI
Syringate monomethyl ester	Generator
SYRINGic acid	Generator
Methyl syringic acid	Generator
Methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

syringate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3

InChI Key

ZMXJAEGJWHJMGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Phenol
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:45820 )
dimethoxybenzene (CHEBI:45820 )
benzoate ester (CHEBI:45820 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	1.36	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.99 m³·mol⁻¹	ChemAxon
Polarizability	20.61 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.255	30932474
DeepCCS	[M-H]-	143.869	30932474
DeepCCS	[M-2H]-	177.822	30932474
DeepCCS	[M+Na]+	152.558	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	146.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl syringate	COC(=O)C1=CC(OC)=C(O)C(OC)=C1	2911.6	Standard polar	33892256
Methyl syringate	COC(=O)C1=CC(OC)=C(O)C(OC)=C1	1724.8	Standard non polar	33892256
Methyl syringate	COC(=O)C1=CC(OC)=C(O)C(OC)=C1	1692.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl syringate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0910000000-ad6b8350d2baf422df31	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl syringate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl syringate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl syringate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 10V, Positive-QTOF	splash10-03di-0390000000-ecd623e5b5544d3d3a86	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 20V, Positive-QTOF	splash10-03e9-0970000000-e8b49ffced63c7d18a9e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 40V, Positive-QTOF	splash10-001i-0900000000-15c4122dfc47c4a7af2c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 10V, Negative-QTOF	splash10-03di-0190000000-ca02dc206ba31d846269	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 20V, Negative-QTOF	splash10-03di-0690000000-2f916c72254a45eaa68a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 40V, Negative-QTOF	splash10-014j-1900000000-7c1399a2db520f14757b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 10V, Positive-QTOF	splash10-03e9-0950000000-cbdba91d5e1f32e87769	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 20V, Positive-QTOF	splash10-03di-3960000000-b27dc5af2aafb994bac5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 40V, Positive-QTOF	splash10-01sr-9630000000-f45c793b56a4c99438ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 10V, Negative-QTOF	splash10-03di-0390000000-9e1b59fc40cc2734f702	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 20V, Negative-QTOF	splash10-115j-0910000000-6bbcaa98e6fcad8a23fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl syringate 40V, Negative-QTOF	splash10-0a4r-6900000000-473fca50b6ad005993d2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08589

Phenol Explorer Compound ID

Not Available

FooDB 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

70164

PDB ID

Not Available

ChEBI ID

45820

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Methyl syringate (HMDB0254615)

MOL for HMDB0254615 (Methyl syringate)

3D MOL for HMDB0254615 (Methyl syringate)

3D SDF for HMDB0254615 (Methyl syringate)

3D-SDF for HMDB0254615 (Methyl syringate)

PDB for HMDB0254615 (Methyl syringate)

3D PDB for HMDB0254615 (Methyl syringate)

SMILES for HMDB0254615 (Methyl syringate)

INCHI for HMDB0254615 (Methyl syringate)

Structure for HMDB0254615 (Methyl syringate)

3D Structure for HMDB0254615 (Methyl syringate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra