Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:31:09 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240530

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxytyrosol 3'-sulfate

Description

Hydroxytyrosol 3'-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Hydroxytyrosol 3'-sulfate.

Structure

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

  Mrv1652310111917312D          

 15 15  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240530

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

> <INCHI_KEY>
BZTHVCCNFBAISK-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.843916250915886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.9109787697004217

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.405475993696792

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1867541526885237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.416837994457273

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
51.5825

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8   10                                                  
CONECT    8    5    7   14                                                  
CONECT    9    4                                                            
CONECT   10    7                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    8   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxytyrosol 3'-sulfuric acid	Generator
Hydroxytyrosol 3'-sulphate	Generator
Hydroxytyrosol 3'-sulphuric acid	Generator

Chemical Formula

C₈H₁₀O₆S

Average Molecular Weight

234.22

Monoisotopic Molecular Weight

234.019809216

IUPAC Name

[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

Traditional Name

[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

InChI Key

BZTHVCCNFBAISK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Tyrosol derivative
Tyrosol
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240530)

Food

Fat and oil

Olive oil (HMDB: HMDB0240530)

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	-1.2	ALOGPS
logP	-0.91	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.58 m³·mol⁻¹	ChemAxon
Polarizability	20.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	153.81	30932474
DeepCCS	[M-H]-	151.452	30932474
DeepCCS	[M-2H]-	184.554	30932474
DeepCCS	[M+Na]+	159.903	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	144.4	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 3'-sulfate	OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1	3830.8	Standard polar	33892256
Hydroxytyrosol 3'-sulfate	OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1	1898.7	Standard non polar	33892256
Hydroxytyrosol 3'-sulfate	OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1	2070.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 3'-sulfate,1TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O)=C1	2111.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O	2123.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCO)=CC=C1O	2099.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2125.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2078.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O[Si](C)(C)C	2103.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2115.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2314.9	Standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2614.9	Standard polar	33892256
Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O)=C1	2365.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O	2383.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCO)=CC=C1O	2336.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2621.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2570.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2595.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2816.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3091.2	Standard non polar	33892256
Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2834.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosol 3'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Hydroxytyrosol 3'-sulfate 10V, Positive-QTOF	splash10-000i-0960000000-445e4057815d40413542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 20V, Positive-QTOF	splash10-000i-1910000000-86b2205f397d2d9f2928	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 40V, Positive-QTOF	splash10-0a4i-5900000000-718efb9dbf3ede436138	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 10V, Negative-QTOF	splash10-001i-0090000000-eca90ea63f53424bf973	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 20V, Negative-QTOF	splash10-014j-5090000000-85ca9c06c595032f8b31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 40V, Negative-QTOF	splash10-00kb-9300000000-e09da2a8c1d1fc31edd2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093723

KNApSAcK ID

Not Available

Chemspider ID

62820437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71749404

PDB ID

Not Available

ChEBI ID

189743

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

Not Available

Showing metabocard for Hydroxytyrosol 3'-sulfate (HMDB0240530)

MOL for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

3D MOL for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

3D SDF for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

3D-SDF for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

PDB for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

3D PDB for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

SMILES for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

INCHI for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

Structure for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

3D Structure for HMDB0240530 (Hydroxytyrosol 3'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra