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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:47:27 UTC

Update Date

2023-02-21 17:31:19 UTC

HMDB ID

HMDB0094718

Secondary Accession Numbers

HMDB94718

Metabolite Identification

Common Name

1-hydroxyhexanoylglycine

Description

1-hydroxyhexanoylglycine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 1-hydroxyhexanoylglycine is a very strong basic compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 02-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-17         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.622   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   5.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.287   5.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    9                                                       
CONECT    6    4    8    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    5    6                                                       
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0094718
HETATM    1  C1  UNL     1      -3.091   0.125  -1.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.220  -0.083  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.053   0.908  -0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.117   0.865   0.888  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.587  -0.385   1.204  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.464  -0.988   0.287  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.674  -0.416  -0.097  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.754   0.753  -0.944  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.890   1.429  -1.504  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.089   1.216  -1.176  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.297  -1.439   1.775  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.122  -2.619   1.441  1.00  0.00           O  
HETATM   13  O4  UNL     1      -1.290  -1.123   2.654  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.928   1.130  -1.746  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.169  -0.034  -1.114  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.719  -0.605  -2.095  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.786   0.266   0.785  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.883  -1.122  -0.052  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.577   1.916  -0.191  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.647   0.873  -1.256  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.745   1.213   1.796  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.611   1.701   0.800  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.280  -0.087   2.094  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.006  -1.570  -0.447  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.279  -1.236  -0.638  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.346  -0.231   0.810  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.716   1.268  -0.385  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.054  -1.724   2.844  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   11   23
CONECT    6    7   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   27
CONECT   11   12   12   13
CONECT   13   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₄

Average Molecular Weight

189.211

Monoisotopic Molecular Weight

189.100107967

IUPAC Name

2-[(carboxymethyl)amino]hexanoic acid

Traditional Name

2-[(carboxymethyl)amino]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)

InChI Key

MBBNCIKYWHIZGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

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	-1.1	ALOGPS
logP	-1.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.08 m³·mol⁻¹	ChemAxon
Polarizability	19.44 Å³	ChemAxon
Number of Rings	0	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]+	143.659	31661259
DarkChem	[M-H]-	141.787	31661259
DeepCCS	[M+H]+	140.398	30932474
DeepCCS	[M-H]-	136.413	30932474
DeepCCS	[M-2H]-	173.921	30932474
DeepCCS	[M+Na]+	149.297	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.3	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	142.3	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-hydroxyhexanoylglycine	CCCCC(NCC(O)=O)C(O)=O	2647.2	Standard polar	33892256
1-hydroxyhexanoylglycine	CCCCC(NCC(O)=O)C(O)=O	1454.9	Standard non polar	33892256
1-hydroxyhexanoylglycine	CCCCC(NCC(O)=O)C(O)=O	1636.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-hydroxyhexanoylglycine,1TMS,isomer #1	CCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O	1664.7	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,1TMS,isomer #2	CCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C	1652.4	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,1TMS,isomer #3	CCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	1706.2	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TMS,isomer #1	CCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1687.9	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TMS,isomer #2	CCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1729.7	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TMS,isomer #3	CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	1719.8	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,3TMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1762.4	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,3TMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1771.0	Standard non polar	33892256
1-hydroxyhexanoylglycine,3TMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1853.5	Standard polar	33892256
1-hydroxyhexanoylglycine,1TBDMS,isomer #1	CCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	1907.5	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,1TBDMS,isomer #2	CCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	1896.8	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,1TBDMS,isomer #3	CCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	1938.2	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TBDMS,isomer #1	CCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2136.4	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TBDMS,isomer #2	CCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2196.8	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,2TBDMS,isomer #3	CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2190.3	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,3TBDMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2443.0	Semi standard non polar	33892256
1-hydroxyhexanoylglycine,3TBDMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2369.2	Standard non polar	33892256
1-hydroxyhexanoylglycine,3TBDMS,isomer #1	CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2283.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyhexanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-87b8d30110f01693da75	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyhexanoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-01bl-9251000000-f0e1a9a44ca29819f672	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyhexanoylglycine 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 - 1-hydroxyhexanoylglycine 10V, Negative-QTOF	splash10-000i-0900000000-6dc139078514a4155976	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 20V, Negative-QTOF	splash10-0076-1900000000-0cc54b0377eb84190f25	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 40V, Negative-QTOF	splash10-05fr-9200000000-3d8649453f90bd310983	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 10V, Positive-QTOF	splash10-0006-0900000000-b0ef3e467240e5fc2a09	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 20V, Positive-QTOF	splash10-0006-4900000000-7bdf2c484a2a6e291251	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 40V, Positive-QTOF	splash10-05mk-9100000000-f0bf9723bbc9aac44c89	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 10V, Positive-QTOF	splash10-006x-1900000000-f3a98aeb77c0b21f44e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 20V, Positive-QTOF	splash10-00ov-9300000000-65adddf5bf12f9a05fd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 40V, Positive-QTOF	splash10-0006-9000000000-c306fdc60917e2508264	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 10V, Negative-QTOF	splash10-000i-1900000000-17346c3983880133d621	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 20V, Negative-QTOF	splash10-00du-8900000000-9980df4753e2918c3847	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyhexanoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-1ac1ae965f9783dce575	2021-09-23	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

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (24-38years old)	Not Specified	Normal	20971021	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

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

87772907

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

Not Available

Showing metabocard for 1-hydroxyhexanoylglycine (HMDB0094718)

MOL for HMDB0094718 (1-hydroxyhexanoylglycine)

3D MOL for HMDB0094718 (1-hydroxyhexanoylglycine)

3D SDF for HMDB0094718 (1-hydroxyhexanoylglycine)

3D-SDF for HMDB0094718 (1-hydroxyhexanoylglycine)

PDB for HMDB0094718 (1-hydroxyhexanoylglycine)

3D PDB for HMDB0094718 (1-hydroxyhexanoylglycine)

SMILES for HMDB0094718 (1-hydroxyhexanoylglycine)

INCHI for HMDB0094718 (1-hydroxyhexanoylglycine)

Structure for HMDB0094718 (1-hydroxyhexanoylglycine)

3D Structure for HMDB0094718 (1-hydroxyhexanoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra