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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-16 17:53:52 UTC

Update Date

2023-02-21 17:30:24 UTC

HMDB ID

HMDB0061681

Secondary Accession Numbers

HMDB61681

Metabolite Identification

Common Name

6-(2-Hydroxyethoxy)-6-oxohexanoic acid

Description

6-(2-Hydroxyethoxy)-6-oxohexanoic acid, also known as (2-hydroxyethyl) hydrogen adipate or adipinic acid ethylene glycol monoester, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 6-(2-Hydroxyethoxy)-6-oxohexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 16-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-14         0                                  
HETATM    1  O   UNK     0      -7.733  -0.800   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.487   0.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.241  -0.800   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.995   0.105   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.749  -0.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.503   0.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.257  -0.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.989   0.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.235  -0.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.481   0.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.727  -0.800   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.713  -2.248   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.445   1.679   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0061681
HETATM    1  O1  UNL     1       5.037  -0.554   0.520  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.336   0.475   0.448  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.978   1.683   0.689  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.893   0.396   0.122  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.502  -1.042  -0.020  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.056  -1.236  -0.370  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.154  -0.613   0.674  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.279  -0.807   0.322  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.717  -1.968   0.024  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.207   0.225   0.288  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.573  -0.016  -0.067  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.259   1.325  -0.039  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.613   1.216  -0.377  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.990   1.776   0.622  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.605   0.948  -0.787  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.370   0.893   0.988  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.740  -1.631   0.880  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.103  -1.464  -0.853  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.904  -0.744  -1.372  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.828  -2.308  -0.537  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.311  -1.127   1.643  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.424   0.437   0.822  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.611  -0.493  -1.088  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.007  -0.734   0.670  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.717   1.974  -0.754  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.134   1.724   1.013  1.00  0.00           H  
HETATM   27  H14 UNL     1      -6.115   1.664   0.347  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2-Hydroxyethyl) hydrogen adipate	ChEBI
Adipinic acid ethylene glycol monoester	ChEBI
(2-Hydroxyethyl) hydrogen adipic acid	Generator
Adipinate ethylene glycol monoester	Generator
6-(2-Hydroxyethoxy)-6-oxohexanoate	Generator

Chemical Formula

C₈H₁₄O₅

Average Molecular Weight

190.1938

Monoisotopic Molecular Weight

190.084123558

IUPAC Name

6-(2-hydroxyethoxy)-6-oxohexanoic acid

Traditional Name

6-(2-hydroxyethoxy)-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

OCCOC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

InChI Key

YXCHMHANQUUDOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid monoester (CHEBI:84086 )
hydroxy monocarboxylic acid (CHEBI:84086 )

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	16.9 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.054	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	43.8 m³·mol⁻¹	ChemAxon
Polarizability	19.31 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	143.851	31661259
DarkChem	[M-H]-	141.366	31661259
DeepCCS	[M+H]+	137.289	30932474
DeepCCS	[M-H]-	133.456	30932474
DeepCCS	[M-2H]-	170.293	30932474
DeepCCS	[M+Na]+	146.032	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(2-Hydroxyethoxy)-6-oxohexanoic acid	OCCOC(=O)CCCCC(O)=O	2769.5	Standard polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid	OCCOC(=O)CCCCC(O)=O	1477.4	Standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid	OCCOC(=O)CCCCC(O)=O	1637.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,1TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CCCCC(=O)O	1736.9	Semi standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(=O)OCCO	1655.0	Semi standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,2TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CCCCC(=O)O[Si](C)(C)C	1773.6	Semi standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CCCCC(=O)O	1990.4	Semi standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)OCCO	1897.4	Semi standard non polar	33892256
6-(2-Hydroxyethoxy)-6-oxohexanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	2224.7	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 - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fic-9500000000-0e222c56ae25cf9f5a31	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-8960000000-f5ae7ec4ed8d73165d72	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic 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 - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 10V, Positive-QTOF	splash10-00dj-1900000000-1b68d3a4203c2d2b8946	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 20V, Positive-QTOF	splash10-0002-9700000000-74ee46188fad58a5dbd5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 40V, Positive-QTOF	splash10-054w-9100000000-8224f475309332a306f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 10V, Negative-QTOF	splash10-002k-1900000000-862b9632afa76aa39518	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 20V, Negative-QTOF	splash10-004m-5900000000-656ca77940e5cb87bc2b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 40V, Negative-QTOF	splash10-052f-9300000000-0ce808b8b3fda65ffd31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 10V, Negative-QTOF	splash10-004r-2900000000-756bea861eac3d4fd625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 20V, Negative-QTOF	splash10-0kdi-3900000000-119b12f383058dddf1fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 40V, Negative-QTOF	splash10-052f-9100000000-d73bc4edc984badc8eaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 10V, Positive-QTOF	splash10-0f92-7900000000-ae0975d3d73f3e7bd2cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 20V, Positive-QTOF	splash10-0571-9300000000-205e81f900e4dda0abb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 40V, Positive-QTOF	splash10-0a4j-9000000000-a814d4787c2e88ff1a24	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

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

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

4066086

PDB ID

Not Available

ChEBI ID

84086

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

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-(2-Hydroxyethoxy)-6-oxohexanoic acid (HMDB0061681)

MOL for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D MOL for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D SDF for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D-SDF for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

PDB for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D PDB for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

SMILES for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

INCHI for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

Structure for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D Structure for HMDB0061681 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra