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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:03 UTC

Update Date

2023-02-21 17:23:30 UTC

HMDB ID

HMDB0033695

Secondary Accession Numbers

HMDB33695

Metabolite Identification

Common Name

Poppy acid

Description

Poppy acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Poppy acid.

Structure

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

  Mrv0541 05061307172D          

 14 14  0  0  0  0            999 V2000
    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    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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    2.0625    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033695

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

> <INCHI_KEY>
ZEGRKMXCOCRTCS-UHFFFAOYSA-N

> <FORMULA>
C7H4O7

> <MOLECULAR_WEIGHT>
200.1025

> <EXACT_MASS>
199.995702482

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.80718900350467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.4003917926666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.637411580736235

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.689774939113919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826971488306953

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
42.51350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-oxopyran-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    8                                                  
CONECT    3    1    6   14                                                  
CONECT    4    2    5    9                                                  
CONECT    5    4    7   14                                                  
CONECT    6    3   10   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    3    5                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Poppy acid	KEGG
3-Hydroxy-4-oxopyran-2,6-dicarboxylate	Generator, HMDB
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid	HMDB
3-Hydroxy-4-pyrone-2,6-dicarboxylic acid	HMDB
Meconic acid	HMDB
Opium acid	HMDB
Meconate	Generator

Chemical Formula

C₇H₄O₇

Average Molecular Weight

200.1025

Monoisotopic Molecular Weight

199.995702482

IUPAC Name

3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid

Traditional Name

3-hydroxy-4-oxopyran-2,6-dicarboxylic acid

CAS Registry Number

497-59-6

SMILES

OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O

InChI Identifier

InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

InChI Key

ZEGRKMXCOCRTCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Cyclic ketone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033695)
Cytoplasm (HMDB: HMDB0033695)

Source

Exogenous

Exogenous (HMDB: HMDB0033695)

Food

Food (HMDB: HMDB0033695)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033695)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.4 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.07 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.51 m³·mol⁻¹	ChemAxon
Polarizability	15.81 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
DarkChem	[M+H]+	146.211	31661259
DarkChem	[M-H]-	138.52	31661259
DeepCCS	[M+H]+	135.843	30932474
DeepCCS	[M-H]-	133.448	30932474
DeepCCS	[M-2H]-	168.618	30932474
DeepCCS	[M+Na]+	143.764	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.6	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	132.6	32859911
AllCCS	[M+Na-2H]-	133.0	32859911
AllCCS	[M+HCOO]-	133.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Poppy acid	OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O	2091.4	Standard polar	33892256
Poppy acid	OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O	1460.7	Standard non polar	33892256
Poppy acid	OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O	1824.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Poppy acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O)O1	1957.8	Semi standard non polar	33892256
Poppy acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(C(=O)O)OC(C(=O)O)=CC1=O	2011.2	Semi standard non polar	33892256
Poppy acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O)C(=O)C=C(C(=O)O)O1	1957.5	Semi standard non polar	33892256
Poppy acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C)=C(C(=O)O)O1	1994.3	Semi standard non polar	33892256
Poppy acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O[Si](C)(C)C)O1	1976.0	Semi standard non polar	33892256
Poppy acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)C=C(C(=O)O)O1	2019.6	Semi standard non polar	33892256
Poppy acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)O1	2039.8	Semi standard non polar	33892256
Poppy acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O)O1	2266.3	Semi standard non polar	33892256
Poppy acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)OC(C(=O)O)=CC1=O	2264.6	Semi standard non polar	33892256
Poppy acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C(=O)C=C(C(=O)O)O1	2234.1	Semi standard non polar	33892256
Poppy acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)O1	2526.0	Semi standard non polar	33892256
Poppy acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2491.5	Semi standard non polar	33892256
Poppy acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C(=O)O)O1	2523.1	Semi standard non polar	33892256
Poppy acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)O1	2739.3	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 - Poppy acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0561-4900000000-f5e8bbaabc7cec73820a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poppy acid GC-MS (3 TMS) - 70eV, Positive	splash10-00dm-9347200000-fe35c5a7d7c550a845a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poppy acid 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 - Poppy acid 10V, Positive-QTOF	splash10-0ue9-0890000000-725ed2fb6cffdc5b8c9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 20V, Positive-QTOF	splash10-0f89-0940000000-30e0d5ee24bef5e44a6c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 40V, Positive-QTOF	splash10-066r-9500000000-8ff6afe220048a689475	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 10V, Negative-QTOF	splash10-0002-0900000000-602800576ee9d4604928	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 20V, Negative-QTOF	splash10-0udi-1900000000-d07716f0fb1c802add0f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 40V, Negative-QTOF	splash10-03yi-9600000000-63616e78fb350b3583de	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 10V, Negative-QTOF	splash10-0ik9-0900000000-85a39ff4758407ec8832	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 20V, Negative-QTOF	splash10-03di-0900000000-668a8ae5670aa7a819ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 40V, Negative-QTOF	splash10-0w29-9500000000-08d5dbf8c2b0ca7ba0af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 10V, Positive-QTOF	splash10-001r-0900000000-cf81589bfc69f01262cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 20V, Positive-QTOF	splash10-0019-0910000000-43c11e3a5468446b10f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poppy acid 40V, Positive-QTOF	splash10-0540-9000000000-747a064f4e27732823d8	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

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+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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Meconic acid

METLIN ID

Not Available

PubChem Compound

10347

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 Poppy acid (HMDB0033695)

MOL for HMDB0033695 (Poppy acid)

3D MOL for HMDB0033695 (Poppy acid)

3D SDF for HMDB0033695 (Poppy acid)

3D-SDF for HMDB0033695 (Poppy acid)

PDB for HMDB0033695 (Poppy acid)

3D PDB for HMDB0033695 (Poppy acid)

SMILES for HMDB0033695 (Poppy acid)

INCHI for HMDB0033695 (Poppy acid)

Structure for HMDB0033695 (Poppy acid)

3D Structure for HMDB0033695 (Poppy acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra