PhytoHub: Showing entry for 3-methylhistidine

3-methylhistidine

Identification

PhytoHub ID

PHUB002342

Name

3-methylhistidine

Systematic Name

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

Synonyms

(S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
3-Methyl-L-histidine
H-His(3-Me)-OH
L-3-Methylhistidine

CAS Number

368-16-1

Average Mass

169.184

Monoisotopic Mass

169.085126606

Chemical Formula

C₇H₁₁N₃O₂

IUPAC Name

(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

InChI Key

JDHILDINMRGULE-LURJTMIESA-N

InChI Identifier

InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

SMILES

[H][C@](N)(CC1=CN=CN1C)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.93e+00 g/l
LogS (ALOGPS): -1.39
LogP (ALOGPS): -2.89
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 81.14
Refractivity: 42.9557
Polarizability: 16.68724631038983
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.406155138702497
pKa (strongest acidic): 1.9164297170788513
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 64969

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amino acid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
L-Histidine	N-containing compounds	Amino acids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: Histidine and derivatives
Alternative Parent Names: ["Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "N-substituted imidazoles", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations: ["L-histidine derivative", "non-proteinogenic L-alpha-amino acid"]
Substituent Names: ["Alpha-amino acid", "Amine", "Amino acid", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Imidazole", "Imidazolyl carboxylic acid derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-2900000000-15f0e43eb0d06e7f3ef3	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0002-9200000000-5a1ab4d052e6ba4a76e4	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0002-9000000000-c1951c88c84885804fb6	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-0900000000-4e0fea0fe9b1142db07b	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0592-4900000000-ee1bce969d650e9fcfbe	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0002-9200000000-1ad733cdcfa4db4fe3b9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0002-9000000000-a87ff5cc0642ea3af69c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0002-9000000000-28a73708493f968c2ac6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0002-9800000000-6565ccf96757ef3bc08f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-014i-0900000000-3cbd02f5b6c4e6e64eb9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0udi-0900000000-e6ce7548fd6f09e2098f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0900000000-3cbd02f5b6c4e6e64eb9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0900000000-2d351351f285b2188710	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0592-4900000000-ee1bce969d650e9fcfbe	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9200000000-1ad733cdcfa4db4fe3b9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-2ed34e7b458d9f8c092f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-c1b8a62adc15b80955c3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9800000000-6565ccf96757ef3bc08f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6900000000-acc4a08855924a8bf5a1	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-1ca24429b22e547d10d9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-4cafc4698b6e3649ce7a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9300000000-ef0c8b716935df30c508	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-8a91a6a64bb07285c36d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-4900000000-4ad91c6f55caf69120e9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-9300000000-ea67f38340a4b7ef8e11	2016-09-12	View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	L-Histidine	Green bean	Vegetables, Other vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	L-Histidine		3-methylhistidine	human	urine	host metabolism	Not Available	Not Available	Not Available	C₇H₁₁N₃O₂	169.085126606	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 3-methylhistidine