Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:58 UTC

Update Date

2023-02-21 17:19:19 UTC

HMDB ID

HMDB0029838

Secondary Accession Numbers

HMDB29838

Metabolite Identification

Common Name

Harmalol

Description

Harmalol is found in fruits. Harmalol is an alkaloid from Passiflora incarnata (maypops). Harmaline is a reversible inhibitor of MAO-A (RIMA). Harmine is a reversible inhibitor of MAO-A (RIMA). It is important to note that unlike synthetic pharmaceutical MAOIs such as phenelzine, harmine is reversible and selective meaning it does not have nearly as high a risk for the "cheese syndrome" caused by consuming tyramine-containing foods, which is a risk associated with monoamine oxidase A inhibitors, but not monoamine oxidase B inhibitors. Several alkaloids that function as monoamine oxidase inhibitors (MAOIs) are found in the seeds of Peganum harmala (also known as Harmal or Syrian Rue), including harmine, harmaline, and harmalol, which are members of a group of substances with a similar chemical structure collectively known as harmala alkaloids. These alkaloids are of interest for their use in Amazonian shamanism, where they are derived from other plants. The harmala alkaloid harmine which was once known as Telepathine and Banisterine is a naturally occurring beta-carboline alkaloid that is structurally related to harmaline, and also found in the vine Banisteriopsis caapi. Tetrahydroharmine is also found in B. caapi, but not P. harmala. Dr. Alexander Shulgin has suggesed that harmaline may be a breakdown product of harmine. Harmine and harmaline are reversible MAOIs of the MAO-A isoform of the enzyme, and can stimulate the central nervous system by inhibiting the metabolism of monoamine compounds such as serotonin and norepinephrine. The harmala alkaloids occur in Peganum harmala in concentrations of roughly 3%, though tests have documented anywhere from 2-7%, as natural sources tend to vary widely in chemical makeup. Harmala alkaloids are also found in the Banisteriopsis caapi vine, the key plant ingredient in the sacramental beverage Ayahuasca, in concentrations that range between 0.31-8.43% for harmine, 0.03-0.83% for harmaline and 0.05-2.94% for tetrahydroharmine. Other psychoactive plants are often added to Ayahuasca to achieve visionary states of consciousness; for example leaves from Psychotria viridis, which is a source of dimethyltryptamine (DMT). The harmala alkaloids serve to potentiate these brewed compounds by preventing their breakdown in the digestive tract. The harmala alkaloids are not especially psychoactive on their own, even at high dosages, when vomiting and diarrhea become the main effect

Structure

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


  Mrv0541 02241217562D          

 15 17  0  0  0  0            999 V2000
    2.4305    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029838

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NCCC2=C1NC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

> <INCHI_KEY>
RHVPEFQDYMMNSY-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O

> <MOLECULAR_WEIGHT>
200.2365

> <EXACT_MASS>
200.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.076083149674837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.5223172149999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.963127191374511

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613275135063063

> <JCHEM_PKA_STRONGEST_BASIC>
6.309705045160053

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
59.66909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmalol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.537   0.413   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.062   1.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.555   2.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.524   1.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.017   1.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.046   2.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.555   1.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.028   0.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.998  -0.732   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.494  -0.411   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.753  -1.317   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.001  -0.411   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.507  -0.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.980  -2.197   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.537   0.092   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14   13                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0029838
HETATM    1  C1  UNL     1      -3.309   1.769   0.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.523   0.600  -0.231  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.068  -0.380  -0.839  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.441  -1.560  -1.303  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.996  -1.713  -1.064  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.359  -0.592  -0.373  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.085   0.495   0.020  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.201   1.339   0.627  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.031   0.810   0.619  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.280   1.222   1.086  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.411   0.482   0.952  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.642   0.946   1.441  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.346  -0.744   0.324  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.116  -1.203  -0.162  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.996  -0.414  -0.001  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.777   2.674  -0.215  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.325   1.707  -0.226  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.311   1.916   1.295  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.048  -2.421  -0.873  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.627  -1.701  -2.425  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.459  -1.988  -2.012  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.890  -2.592  -0.338  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.475   2.266   1.034  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.309   2.194   1.579  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.466   0.389   1.334  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.235  -1.345   0.209  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.061  -2.157  -0.652  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9   23
CONECT    9   10   10   15
CONECT   10   11   24
CONECT   11   12   13   13
CONECT   12   25
CONECT   13   14   26
CONECT   14   15   15   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-4,9-dihydro-3H-beta-carbolin-7-ol	ChEBI
Harmidol	ChEBI
Harmolol	ChEBI
1-Methyl-4,9-dihydro-3H-b-carbolin-7-ol	Generator
1-Methyl-4,9-dihydro-3H-β-carbolin-7-ol	Generator
1-Methyl-4,9-dihydro-3H-beta-carbolin-7-ol hydrochloride	HMDB
3,4-dihydro-1-Methyl-2H-pyrido[3,4-b]indol-7-ol	HMDB
3,4-dihydro-7-Hydroxy-1-methyl-b-carboline	HMDB
4,9-dihydro-1-Methyl-3H-pyrido(3,4-b)indol-7-ol	HMDB
4,9-dihydro-1-Methyl-3H-pyrido[3,4-b]indol-7-ol	HMDB
4,9-dihydro-1-Methyl-3H-pyrido[3,4-b]indol-7-ol, 9ci	HMDB
Harmalol hydrochloride	MeSH
Harmalol hydrochloride, dihydrate	MeSH
Harmalol trihydrate	MeSH
Harmalol lactate, dihydrate	MeSH
Harmalol dihydrochloride	MeSH

Chemical Formula

C₁₂H₁₂N₂O

Average Molecular Weight

200.2365

Monoisotopic Molecular Weight

200.094963016

IUPAC Name

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

Traditional Name

harmalol

CAS Registry Number

525-57-5

SMILES

CC1=NCCC2=C1NC1=C2C=CC(O)=C1

InChI Identifier

InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

InChI Key

RHVPEFQDYMMNSY-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

Harmaline
Harmalol
Harman
Beta-carboline
Pyridoindole
Hydroxyindole
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyrrole
Heteroaromatic compound
Ketimine
Azacycle
Organic 1,3-dipolar compound
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Imine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

harmala alkaloid (CHEBI:27943 )
an alkaloid (CPD-9938 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029838)
Cytoplasm (HMDB: HMDB0029838)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029838)

Source

Endogenous

Endogenous (HMDB: HMDB0029838)

Plant

Plant (HMDB: HMDB0029838)

Exogenous

Food

Food (HMDB: HMDB0029838)

Fruit

Berry

Sea-buckthornberry (FooDB: FOOD00087)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Biological role

Industrial application

Central nervous system stimulant (HMDB: HMDB0029838)

Agriculture

Pesticide (HMDB: HMDB0029838)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 - 105 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	177.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.19	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	142.364	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001378

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.52	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.67 m³·mol⁻¹	ChemAxon
Polarizability	22.08 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]+	144.777	31661259
DarkChem	[M-H]-	144.076	31661259
DeepCCS	[M+H]+	144.261	30932474
DeepCCS	[M-H]-	141.865	30932474
DeepCCS	[M-2H]-	176.291	30932474
DeepCCS	[M+Na]+	150.862	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harmalol	CC1=NCCC2=C1NC1=C2C=CC(O)=C1	3151.3	Standard polar	33892256
Harmalol	CC1=NCCC2=C1NC1=C2C=CC(O)=C1	2141.2	Standard non polar	33892256
Harmalol	CC1=NCCC2=C1NC1=C2C=CC(O)=C1	2364.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harmalol,1TMS,isomer #1	CC1=NCCC2=C1[NH]C1=CC(O[Si](C)(C)C)=CC=C21	2283.1	Semi standard non polar	33892256
Harmalol,1TMS,isomer #2	CC1=NCCC2=C1N([Si](C)(C)C)C1=CC(O)=CC=C21	2296.2	Semi standard non polar	33892256
Harmalol,2TMS,isomer #1	CC1=NCCC2=C1N([Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C21	2313.2	Semi standard non polar	33892256
Harmalol,2TMS,isomer #1	CC1=NCCC2=C1N([Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C21	2149.5	Standard non polar	33892256
Harmalol,1TBDMS,isomer #1	CC1=NCCC2=C1[NH]C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	2495.3	Semi standard non polar	33892256
Harmalol,1TBDMS,isomer #2	CC1=NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O)=CC=C21	2489.7	Semi standard non polar	33892256
Harmalol,2TBDMS,isomer #1	CC1=NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	2707.3	Semi standard non polar	33892256
Harmalol,2TBDMS,isomer #1	CC1=NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	2607.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Harmalol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0900000000-e4464398b4dec3fc7352	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harmalol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7190000000-1284b3e28670778298fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harmalol 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 - Harmalol 10V, Positive-QTOF	splash10-0udi-0290000000-a117734dd274e28b35ad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 20V, Positive-QTOF	splash10-0udi-1970000000-b19698ef3a7ac01eec3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 40V, Positive-QTOF	splash10-0a4l-0900000000-f10b93cb6c00a71896fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 10V, Negative-QTOF	splash10-0002-0900000000-aaba7e72d490321c1aa2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 20V, Negative-QTOF	splash10-0002-0900000000-78586bb5e1894bd774f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 40V, Negative-QTOF	splash10-00lr-2900000000-fd7e4b643b65563440d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 10V, Negative-QTOF	splash10-0002-0900000000-f12acafe48c5444229fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 20V, Negative-QTOF	splash10-0002-0900000000-f12acafe48c5444229fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 40V, Negative-QTOF	splash10-06ea-0900000000-6f32f96c94e3e30167a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 10V, Positive-QTOF	splash10-0udi-0090000000-02a2f360bd41f66f24a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 20V, Positive-QTOF	splash10-0udi-0190000000-c702aa1aff1d9ef9f4a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmalol 40V, Positive-QTOF	splash10-0a4j-2900000000-8fe62270768d65d29f57	2021-09-22	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

BiGG ID

Not Available

Wikipedia Link

Harmalol

METLIN ID

Not Available

PubChem Compound

3565

PDB ID

Not Available

ChEBI ID

27943

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811671

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 Harmalol (HMDB0029838)

MOL for HMDB0029838 (Harmalol)

3D MOL for HMDB0029838 (Harmalol)

3D SDF for HMDB0029838 (Harmalol)

3D-SDF for HMDB0029838 (Harmalol)

PDB for HMDB0029838 (Harmalol)

3D PDB for HMDB0029838 (Harmalol)

SMILES for HMDB0029838 (Harmalol)

INCHI for HMDB0029838 (Harmalol)

Structure for HMDB0029838 (Harmalol)

3D Structure for HMDB0029838 (Harmalol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra