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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:26 UTC

Update Date

2023-02-21 17:25:01 UTC

HMDB ID

HMDB0036055

Secondary Accession Numbers

HMDB36055

Metabolite Identification

Common Name

Furapiole

Description

Furapiole belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Furapiole is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, furapiole has been detected, but not quantified in, herbs and spices. This could make furapiole a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308522D          

 15 17  0  0  0  0            999 V2000
    4.1646    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036055

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(C)CC2=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-6-3-7-4-8-10(14-5-13-8)11(12-2)9(7)15-6/h4,6H,3,5H2,1-2H3

> <INCHI_KEY>
QHNWPNSDEURBAD-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.338675326847365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.737600283333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.406639639026985

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
52.479700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.774   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.329   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.234   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.329   4.089   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3    6    7                                                       
CONECT    4    7    8                                                       
CONECT    5   13   14                                                       
CONECT    6    1    3   15                                                  
CONECT    7    3    4    9                                                  
CONECT    8    4   10   13                                                  
CONECT    9    7   11   15                                                  
CONECT   10    8   11   14                                                  
CONECT   11    9   10   12                                                  
CONECT   12    2   11                                                       
CONECT   13    5    8                                                       
CONECT   14    5   10                                                       
CONECT   15    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0036055
HETATM    1  C1  UNL     1      -1.776   2.824   0.098  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.532   1.731  -0.741  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.033   0.514  -0.326  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.330   0.240  -0.285  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.777  -0.996   0.138  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.157  -1.921   0.509  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.518  -1.698   0.486  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.946  -0.447   0.057  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.341  -0.506   0.136  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.755  -1.866   0.151  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.636  -2.471   0.810  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.275  -0.951   0.059  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.502   0.561   0.173  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.846   0.849  -0.413  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.430   1.044  -0.619  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.688   2.691   0.736  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.006   3.699  -0.561  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.883   3.102   0.686  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.217  -2.890   0.840  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.693  -2.026   0.693  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.763  -2.203  -0.897  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.579  -1.232  -0.961  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.760  -1.504   0.860  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.416   0.848   1.221  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.178   1.898  -0.233  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.848   0.591  -1.489  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.568   0.121   0.061  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   12
CONECT    6    7   19
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   11   20   21
CONECT   12   13   22   23
CONECT   13   14   15   24
CONECT   14   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Dihydro-7-methoxy-2-methyl-5,6-methylenedioxybenzofuran	HMDB
6,7-Dihydro-4-methoxy-6-methylfuro-[2,3-F]-1,3-benzodioxole, 9ci	HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene

Traditional Name

8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene

CAS Registry Number

70874-90-7

SMILES

COC1=C2OC(C)CC2=CC2=C1OCO2

InChI Identifier

InChI=1S/C11H12O4/c1-6-3-7-4-8-10(14-5-13-8)11(12-2)9(7)15-6/h4,6H,3,5H2,1-2H3

InChI Key

QHNWPNSDEURBAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Coumaran
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036055)
Cytoplasm (HMDB: HMDB0036055)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036055)

Source

Exogenous

Food

Food (HMDB: HMDB0036055)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036055)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036055)

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
Water Solubility	2.41 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.74	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.48 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.452	31661259
DarkChem	[M-H]-	145.204	31661259
DeepCCS	[M+H]+	141.916	30932474
DeepCCS	[M-H]-	138.413	30932474
DeepCCS	[M-2H]-	175.657	30932474
DeepCCS	[M+Na]+	151.196	30932474
AllCCS	[M+H]+	145.2	32859911
AllCCS	[M+H-H2O]+	140.9	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.3	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furapiole	COC1=C2OC(C)CC2=CC2=C1OCO2	2664.6	Standard polar	33892256
Furapiole	COC1=C2OC(C)CC2=CC2=C1OCO2	1671.0	Standard non polar	33892256
Furapiole	COC1=C2OC(C)CC2=CC2=C1OCO2	1622.4	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 - Furapiole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2910000000-18dbd35ebba31505f1cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furapiole 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 - Furapiole 10V, Positive-QTOF	splash10-0a4i-0290000000-cc335c2c91b4e52be445	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 20V, Positive-QTOF	splash10-053r-0940000000-6d26b548a4ae4194f35e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 40V, Positive-QTOF	splash10-0fs9-0900000000-2203342d2812dca591e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 10V, Negative-QTOF	splash10-0a4i-0090000000-c8fd021d862b70900888	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 20V, Negative-QTOF	splash10-0a4i-0790000000-221eb02b949efc8a9a50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 40V, Negative-QTOF	splash10-00mo-1900000000-d6e154ebde2bac9b705a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 10V, Positive-QTOF	splash10-0a4i-0090000000-f1b9a89f9653fb07743a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 20V, Positive-QTOF	splash10-0a4i-0090000000-901e606f92ade8929633	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 40V, Positive-QTOF	splash10-015c-2900000000-5dfd95ccf8887aa59ab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 10V, Negative-QTOF	splash10-0a4i-0090000000-01af25d4eb5cb12278e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 20V, Negative-QTOF	splash10-0a4i-0290000000-745e421787597d56ae3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furapiole 40V, Negative-QTOF	splash10-08gl-9810000000-2d12dce998b81c8a5d2e	2021-09-22	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014877

KNApSAcK ID

Not Available

Chemspider ID

137441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156052

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Furapiole (HMDB0036055)

MOL for HMDB0036055 (Furapiole)

3D MOL for HMDB0036055 (Furapiole)

3D SDF for HMDB0036055 (Furapiole)

3D-SDF for HMDB0036055 (Furapiole)

PDB for HMDB0036055 (Furapiole)

3D PDB for HMDB0036055 (Furapiole)

SMILES for HMDB0036055 (Furapiole)

INCHI for HMDB0036055 (Furapiole)

Structure for HMDB0036055 (Furapiole)

3D Structure for HMDB0036055 (Furapiole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra