ContaminantDB: Harmol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:21:47 UTC

Update Date

2016-11-09 01:18:39 UTC

Accession Number

CHEM028302

Identification

Common Name

Harmol

Class

Small Molecule

Description

Harmol is found in fruits. Harmol is an alkaloid from Elaeagnus angustifolia (Russian olive) and Passiflora incarnata (maypops).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

198.221 g/mol

Monoisotopic Mass

198.079 g/mol

CAS Registry Number

487-03-6

IUPAC Name

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

Traditional Name

harmol

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034217

FooDB ID

FDB012520

Phenol Explorer ID

Not Available

KNApSAcK ID

C00042574

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Harmol

Chemspider ID

10296888

ChEBI ID

Not Available

PubChem Compound ID

5280952

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

Harmol (CHEM028302)

Structure for CHEM028302: Harmol