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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 20:08:43 UTC

Update Date

2023-02-21 17:24:40 UTC

HMDB ID

HMDB0035196

Secondary Accession Numbers

HMDB35196

Metabolite Identification

Common Name

Harman

Description

Harman, also known as aribin or locuturin, 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. Harman is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Harman.

Structure

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


  Mrv1652304272018132D          

 14 16  0  0  0  0            999 V2000
   -3.1394    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035196

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC3=CC=CC=C3C2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

> <INCHI_KEY>
PSFDQSOCUJVVGF-UHFFFAOYSA-N

> <FORMULA>
C12H10N2

> <MOLECULAR_WEIGHT>
182.2212

> <EXACT_MASS>
182.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.278847936475227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.004583431333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.71802736754174

> <JCHEM_PKA_STRONGEST_BASIC>
5.972448491323834

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
55.9068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.860   2.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.640   4.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.885   4.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.453   2.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.800   2.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.292   4.289   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -3.046   0.320   0.000  0.00  0.00           N+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   13                                                       
CONECT    8    1   12   13                                                  
CONECT    9    4   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    5    9   14                                                  
CONECT   12    8   10   14                                                  
CONECT   13    7    8                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-2-carboline	ChEBI
1-Methyl-9H-beta-carboline	ChEBI
1-Methyl-beta-carboline	ChEBI
1-Methylnorharman	ChEBI
Aribin	ChEBI
Aribine	ChEBI
Harmane	ChEBI
L-Methylpyridobindole	ChEBI
Locuturin	ChEBI
Locuturine	ChEBI
Loturine	ChEBI
Passiflorin	ChEBI
1-Methyl-9H-b-carboline	Generator
1-Methyl-9H-β-carboline	Generator
1-Methyl-b-carboline	Generator
1-Methyl-β-carboline	Generator
1-Methyl-9H-pyrido[3,4-b]indole	HMDB
1-Methyl-9H-pyrido[3,4-b]indole, 9ci	HMDB
2-Methyl-beta-carboline	HMDB
3-Methyl-4-carboline	HMDB
L-Methyl-pyridobindole	HMDB
Passiflorine	HMDB
Zygofabagine	HMDB
Harman hydrochloride	HMDB

Chemical Formula

C₁₂H₁₀N₂

Average Molecular Weight

182.2212

Monoisotopic Molecular Weight

182.08439833

IUPAC Name

1-methyl-9H-pyrido[3,4-b]indole

Traditional Name

harmane

CAS Registry Number

486-84-0

SMILES

CC1=C2NC3=CC=CC=C3C2=CC=N1

InChI Identifier

InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

InChI Key

PSFDQSOCUJVVGF-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
Indole
Indole or derivatives
Methylpyridine
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indole alkaloid (CHEBI:5623 )
indole alkaloid fundamental parent (CHEBI:5623 )
harmala alkaloid (CHEBI:5623 )
Indole alkaloids (C09209 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Feces (PMID: 29808030)

Cellular substructure

Membrane (HMDB: HMDB0035196)

Source

Exogenous

Exogenous (HMDB: HMDB0035196)

Food

Vegetable

Root vegetable

Chicory (FooDB: FOOD00049)

Fruit

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Fruits (FooDB: FOOD00871)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 - 238 °C	Not Available
Boiling Point	386.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.10	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	136.631	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001377

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	5.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.91 m³·mol⁻¹	ChemAxon
Polarizability	20.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.303	31661259
DarkChem	[M-H]-	140.285	31661259
DeepCCS	[M+H]+	135.872	30932474
DeepCCS	[M-H]-	133.066	30932474
DeepCCS	[M-2H]-	169.521	30932474
DeepCCS	[M+Na]+	145.06	30932474
AllCCS	[M+H]+	137.6	32859911
AllCCS	[M+H-H2O]+	133.0	32859911
AllCCS	[M+NH4]+	141.9	32859911
AllCCS	[M+Na]+	143.1	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	141.4	32859911
AllCCS	[M+HCOO]-	141.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.81 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7236 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	56.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1595.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	322.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	299.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	54.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	211.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	930.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	551.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	102.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harman	CC1=C2NC3=CC=CC=C3C2=CC=N1	2763.8	Standard polar	33892256
Harman	CC1=C2NC3=CC=CC=C3C2=CC=N1	1962.5	Standard non polar	33892256
Harman	CC1=C2NC3=CC=CC=C3C2=CC=N1	2108.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harman,1TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2178.0	Semi standard non polar	33892256
Harman,1TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	1901.3	Standard non polar	33892256
Harman,1TBDMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2405.3	Semi standard non polar	33892256
Harman,1TBDMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2107.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Harman EI-B (Non-derivatized)	splash10-001i-4900000000-2caa4dc9ec4e3750fe94	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Harman EI-B (Non-derivatized)	splash10-001i-4900000000-2caa4dc9ec4e3750fe94	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harman GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0900000000-1eb823770f43aa96d079	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harman 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 - Harman LC-ESI-QTOF , negative-QTOF	splash10-001i-0900000000-8a722b1b5d7b5941896b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , negative-QTOF	splash10-001i-0900000000-c3e22e3a50c1a33d3313	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , negative-QTOF	splash10-001i-0900000000-da3abe12c596a25c4fc7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , negative-QTOF	splash10-00lr-0900000000-a0630fe37a9dae900711	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , negative-QTOF	splash10-014i-0900000000-fe40ad28de7c40fde973	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , negative-QTOF	splash10-001i-0900000000-2c091f7fb293a5702807	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , negative-QTOF	splash10-001i-2900000000-37a11b66e75cedf3e072	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , negative-QTOF	splash10-001i-2900000000-753e83180abd8e8f4306	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , negative-QTOF	splash10-053r-4900000000-a0c45efe16d695cf0465	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , negative-QTOF	splash10-03di-2900000000-4e2e84a5d7cb4f3b6e5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman ESI-ITFT , negative-QTOF	splash10-001i-0900000000-da5f8f71b14a2afaf96b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-b61926dd87fa8a8bf547	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-be2b3d6251e5698ec184	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-2467a87546dc5758f74c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-6222b796373c7d683edd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-5f9fc354bf2eb82f440c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-8f767ae14c8cb390abd4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-3206fb22991bbadfb410	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Harman LC-ESI-QQ , positive-QTOF	splash10-014i-0900000000-fbe37bd173c6820a5fbf	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 10V, Positive-QTOF	splash10-001i-0900000000-f0389c36d5ddc1a056cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 20V, Positive-QTOF	splash10-001i-0900000000-f4d0d496031eda8facca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 40V, Positive-QTOF	splash10-00kf-0900000000-24a22633d62b61cf09b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 10V, Negative-QTOF	splash10-001i-0900000000-c6d6c9589b7c3045e05e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 20V, Negative-QTOF	splash10-001i-0900000000-155dea2165739f0af46e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harman 40V, Negative-QTOF	splash10-067i-0900000000-78073f143aded0ccce81	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Harman

METLIN ID

Not Available

PubChem Compound

5281404

PDB ID

Not Available

ChEBI ID

5623

Food Biomarker Ontology

Not Available

VMH ID

C09209

MarkerDB ID

Not Available

Good Scents ID

rw1249091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abramets II, Dolzhenko AT: [Harman and its derivatives as potential atypical antidepressants]. Farmakol Toksikol. 1986 Jul-Aug;49(4):15-9. [PubMed:3758321 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Harman (HMDB0035196)

MOL for HMDB0035196 (Harman)

3D MOL for HMDB0035196 (Harman)

3D SDF for HMDB0035196 (Harman)

3D-SDF for HMDB0035196 (Harman)

PDB for HMDB0035196 (Harman)

3D PDB for HMDB0035196 (Harman)

SMILES for HMDB0035196 (Harman)

INCHI for HMDB0035196 (Harman)

Structure for HMDB0035196 (Harman)

3D Structure for HMDB0035196 (Harman)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra