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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:01:11 UTC

Update Date

2023-02-21 17:24:01 UTC

HMDB ID

HMDB0034217

Secondary Accession Numbers

HMDB34217

Metabolite Identification

Common Name

Harmol

Description

Harmol belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Harmol has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and sea-buckthornberries (Hippophae rhamnoides). This could make harmol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Harmol.

Structure

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

  Mrv0541 05061307392D          

 15 17  0  0  0  0            999 V2000
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034217

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3

> <INCHI_KEY>
SATMZMMKDDTOSQ-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O

> <MOLECULAR_WEIGHT>
198.2206

> <EXACT_MASS>
198.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33972583914516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-9H-pyrido[3,4-b]indol-7-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7010181096666666

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.399318766105313

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396424960267632

> <JCHEM_PKA_STRONGEST_BASIC>
6.160459989370712

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
57.887699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmol

> <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       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.173   0.450   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5   10                                                       
CONECT    5    4   13                                                       
CONECT    6    8   11                                                       
CONECT    7    1   12   13                                                  
CONECT    8    2    6   15                                                  
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    6    9   14                                                  
CONECT   12    7   10   14                                                  
CONECT   13    5    7                                                       
CONECT   14   11   12                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-9H-beta-carbolin-7-ol	HMDB
1-Methyl-9H-pyrido(3,4-b)indol-7-ol	HMDB
1-Methyl-9H-pyrido[3,4-b]indol-7-ol	HMDB
1-Methyl-9H-pyrido[3,4-b]indol-7-ol, 9ci	HMDB
7-Hydroxyharman	HMDB
9H-pyrido(3,4-b)indol-7-Ol, 1-methyl- (8ci)(9ci)	HMDB
beta 7-Hydroxy-1-methyl--carboline	HMDB

Chemical Formula

C₁₂H₁₀N₂O

Average Molecular Weight

198.2206

Monoisotopic Molecular Weight

198.079312952

IUPAC Name

1-methyl-9H-pyrido[3,4-b]indol-7-ol

Traditional Name

harmol

CAS Registry Number

487-03-6

SMILES

CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1

InChI Identifier

InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3

InChI Key

SATMZMMKDDTOSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Hydroxyindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
Pyridine
Benzenoid
Pyrrole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an alkaloid (CPD-9941 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034217)
Cell membrane (HMDB: HMDB0034217)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034217)

Source

Exogenous

Exogenous (HMDB: HMDB0034217)

Food

Food (HMDB: HMDB0034217)

Fruit

Berry

Sea-buckthornberry (FooDB: FOOD00087)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034217)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034217)
Anti trypanosomic (HMDB: HMDB0034217)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	304 - 307 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	878100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.84	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.91 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.89 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	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.959	31661259
DarkChem	[M-H]-	145.61	31661259
DeepCCS	[M+H]+	141.122	30932474
DeepCCS	[M-H]-	138.726	30932474
DeepCCS	[M-2H]-	173.144	30932474
DeepCCS	[M+Na]+	147.665	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harmol	CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1	3057.7	Standard polar	33892256
Harmol	CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1	2250.4	Standard non polar	33892256
Harmol	CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1	2469.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harmol,1TMS,isomer #1	CC1=NC=CC2=C1[NH]C1=CC(O[Si](C)(C)C)=CC=C12	2464.9	Semi standard non polar	33892256
Harmol,1TMS,isomer #2	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(O)=CC=C21	2404.0	Semi standard non polar	33892256
Harmol,2TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C21	2475.1	Semi standard non polar	33892256
Harmol,2TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C21	2183.3	Standard non polar	33892256
Harmol,1TBDMS,isomer #1	CC1=NC=CC2=C1[NH]C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	2643.0	Semi standard non polar	33892256
Harmol,1TBDMS,isomer #2	CC1=NC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O)=CC=C21	2660.4	Semi standard non polar	33892256
Harmol,2TBDMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	2793.8	Semi standard non polar	33892256
Harmol,2TBDMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	2594.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Harmol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0900000000-b59bea685cca31080e7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harmol GC-MS (1 TMS) - 70eV, Positive	splash10-0600-3960000000-1033d38ae570f8042b47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harmol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harmol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Negative-QTOF	splash10-0002-0900000000-2793a2b636cbae800fe7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 30V, Negative-QTOF	splash10-0fr2-0900000000-840d74da55c572209015	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 50V, Negative-QTOF	splash10-014i-0900000000-6c60e0c1febf864c4586	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 30V, Negative-QTOF	splash10-0002-0900000000-3433739210a9a989db84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 6V, Positive-QTOF	splash10-0fr2-0900000000-2272c64e070c4d983c32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 50V, Negative-QTOF	splash10-001i-0900000000-f7be6e87d0c6b12b1bbd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Negative-QTOF	splash10-0002-0900000000-e57107b8427991235ec1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Negative-QTOF	splash10-0002-0900000000-5eaac99880950e42843a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 6V, Positive-QTOF	splash10-00ea-0900000000-0c5cdea376cf0026e656	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 6V, Positive-QTOF	splash10-0002-0900000000-6164c97f088c584e13ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-cf4644350d7b35b7e988	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 6V, Positive-QTOF	splash10-0002-0900000000-0b0caa4f33c55d5a79d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-f84acd3ea336cd158db9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 30V, Positive-QTOF	splash10-007k-0900000000-1bed203e72867106ec0b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 6V, Positive-QTOF	splash10-0002-0900000000-25de019838d10fec4732	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 50V, Positive-QTOF	splash10-0zpi-1900000000-940f781afeb268c17ce4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-f936c3c05b1041e50bb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-d4dbc6f248c9a78d0008	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-6670a1adbaf27df44430	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 10V, Positive-QTOF	splash10-0002-0900000000-8a48c9cd1607d2b939c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 20V, Positive-QTOF	splash10-0002-0900000000-6ef4c1498197971d61f1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 40V, Positive-QTOF	splash10-0a59-0900000000-4fd7df78d5e694121c2c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 10V, Negative-QTOF	splash10-0002-0900000000-b2ecd9a4e9ca62951255	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 20V, Negative-QTOF	splash10-0002-0900000000-8c2c6a9af6d70906a5b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol 40V, Negative-QTOF	splash10-00sj-0900000000-fc47830e60c4afeefe9f	2016-08-03	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

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB012520

KNApSAcK ID

C00042574

Chemspider ID

10296888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Harmol

METLIN ID

Not Available

PubChem Compound

5280952

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841261

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 Harmol (HMDB0034217)

MOL for HMDB0034217 (Harmol)

3D MOL for HMDB0034217 (Harmol)

3D SDF for HMDB0034217 (Harmol)

3D-SDF for HMDB0034217 (Harmol)

PDB for HMDB0034217 (Harmol)

3D PDB for HMDB0034217 (Harmol)

SMILES for HMDB0034217 (Harmol)

INCHI for HMDB0034217 (Harmol)

Structure for HMDB0034217 (Harmol)

3D Structure for HMDB0034217 (Harmol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra